SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUAACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUAACGUGCUGCUGAA 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 = 800000 trajectory write in every 1600 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/dsRNA-4d26cb8e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUAACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUAACGUGCUGCUGAA 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 = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUAACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUAACGUGCUGCUGAA 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 = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUAACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUAACGUGCUGCUGAA 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 = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUAACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUAACGUGCUGCUGAA 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 = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUAACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUAACGUGCUGCUGAA 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 = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUAACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUAACGUGCUGCUGAA 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 = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsRNA-4d26cb8e/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUAACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUAACGUGCUGCUGAA 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 = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -112.247504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.247504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.247504 (E_RNA) where: Base-Base interactions energy: -0.966 where: short stacking energy: -0.966 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: 60.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: -112.247504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.247504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.247504 (E_RNA) where: Base-Base interactions energy: -0.966 where: short stacking energy: -0.966 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: 60.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: -112.247504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.247504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.247504 (E_RNA) where: Base-Base interactions energy: -0.966 where: short stacking energy: -0.966 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: 60.770 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: -112.247504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.247504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.247504 (E_RNA) where: Base-Base interactions energy: -0.966 where: short stacking energy: -0.966 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: 60.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: -112.247504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.247504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.247504 (E_RNA) where: Base-Base interactions energy: -0.966 where: short stacking energy: -0.966 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: 60.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: -112.247504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.247504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.247504 (E_RNA) where: Base-Base interactions energy: -0.966 where: short stacking energy: -0.966 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: 60.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: -112.247504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.247504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.247504 (E_RNA) where: Base-Base interactions energy: -0.966 where: short stacking energy: -0.966 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: 60.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -112.247504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.247504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.247504 (E_RNA) where: Base-Base interactions energy: -0.966 where: short stacking energy: -0.966 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: 60.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -206.400131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.400131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.400131 (E_RNA) where: Base-Base interactions energy: -70.286 where: short stacking energy: -70.286 Base-Backbone interact. energy: -0.003 local terms energy: -137.685513 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -193.665498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.665498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.665498 (E_RNA) where: Base-Base interactions energy: -83.355 where: short stacking energy: -81.911 Base-Backbone interact. energy: -0.030 local terms energy: -115.597891 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -182.130642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.130642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.130642 (E_RNA) where: Base-Base interactions energy: -72.488 where: short stacking energy: -69.979 Base-Backbone interact. energy: -0.037 local terms energy: -109.606140 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -176.700849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.700849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.700849 (E_RNA) where: Base-Base interactions energy: -61.253 where: short stacking energy: -61.253 Base-Backbone interact. energy: -0.022 local terms energy: -115.740464 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -157.702657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.702657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.702657 (E_RNA) where: Base-Base interactions energy: -50.530 where: short stacking energy: -49.847 Base-Backbone interact. energy: -0.036 local terms energy: -108.177263 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -7.299 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -147.253146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.253146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.253146 (E_RNA) where: Base-Base interactions energy: -43.042 where: short stacking energy: -43.042 Base-Backbone interact. energy: -0.004 local terms energy: -106.588675 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -143.232913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.232913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.232913 (E_RNA) where: Base-Base interactions energy: -55.315 where: short stacking energy: -50.383 Base-Backbone interact. energy: 0.711 local terms energy: -89.393165 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -139.533418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.533418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.533418 (E_RNA) where: Base-Base interactions energy: -46.634 where: short stacking energy: -46.634 Base-Backbone interact. energy: -0.102 local terms energy: -96.696658 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -220.783854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.783854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.783854 (E_RNA) where: Base-Base interactions energy: -92.264 where: short stacking energy: -90.918 Base-Backbone interact. energy: -0.079 local terms energy: -128.440950 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -24.358 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -197.066979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.066979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.066979 (E_RNA) where: Base-Base interactions energy: -79.464 where: short stacking energy: -79.464 Base-Backbone interact. energy: -0.048 local terms energy: -119.045238 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -180.424699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.424699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.424699 (E_RNA) where: Base-Base interactions energy: -75.436 where: short stacking energy: -75.436 Base-Backbone interact. energy: -0.030 local terms energy: -105.362939 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -169.439344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.439344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.439344 (E_RNA) where: Base-Base interactions energy: -72.584 where: short stacking energy: -70.121 Base-Backbone interact. energy: -0.056 local terms energy: -98.409691 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -11.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -168.424194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.424194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.424194 (E_RNA) where: Base-Base interactions energy: -59.799 where: short stacking energy: -58.901 Base-Backbone interact. energy: 0.014 local terms energy: -108.882950 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -9.999 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: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -162.696952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.696952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.696952 (E_RNA) where: Base-Base interactions energy: -56.809 where: short stacking energy: -52.535 Base-Backbone interact. energy: -0.079 local terms energy: -106.214280 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -126.345895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.345895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.345895 (E_RNA) where: Base-Base interactions energy: -41.587 where: short stacking energy: -27.502 Base-Backbone interact. energy: 0.138 local terms energy: -84.897115 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: 6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -139.775118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.775118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.775118 (E_RNA) where: Base-Base interactions energy: -50.557 where: short stacking energy: -40.725 Base-Backbone interact. energy: -0.487 local terms energy: -90.178113 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -210.758403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.758403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.758403 (E_RNA) where: Base-Base interactions energy: -90.104 where: short stacking energy: -88.653 Base-Backbone interact. energy: -0.023 local terms energy: -123.767347 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -190.591669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.591669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.591669 (E_RNA) where: Base-Base interactions energy: -67.625 where: short stacking energy: -67.625 Base-Backbone interact. energy: -0.011 local terms energy: -123.118384 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -191.771853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.771853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.771853 (E_RNA) where: Base-Base interactions energy: -82.398 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.040 local terms energy: -109.334544 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -154.868104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.868104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.868104 (E_RNA) where: Base-Base interactions energy: -51.671 where: short stacking energy: -46.277 Base-Backbone interact. energy: -0.243 local terms energy: -102.954865 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -161.987680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.987680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.987680 (E_RNA) where: Base-Base interactions energy: -55.536 where: short stacking energy: -51.105 Base-Backbone interact. energy: -0.112 local terms energy: -106.593961 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -141.837589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.837589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.837589 (E_RNA) where: Base-Base interactions energy: -43.593 where: short stacking energy: -33.056 Base-Backbone interact. energy: -0.280 local terms energy: -97.964565 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: 6.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -125.803707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.803707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.803707 (E_RNA) where: Base-Base interactions energy: -47.319 where: short stacking energy: -47.319 Base-Backbone interact. energy: -0.290 local terms energy: -78.194792 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -130.531128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.531128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.531128 (E_RNA) where: Base-Base interactions energy: -46.437 where: short stacking energy: -40.280 Base-Backbone interact. energy: -0.639 local terms energy: -83.455880 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -1.387 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -224.980817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.980817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.980817 (E_RNA) where: Base-Base interactions energy: -82.851 where: short stacking energy: -82.851 Base-Backbone interact. energy: -0.075 local terms energy: -142.055411 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -206.469167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.469167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.469167 (E_RNA) where: Base-Base interactions energy: -75.021 where: short stacking energy: -75.021 Base-Backbone interact. energy: -0.038 local terms energy: -131.409966 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -189.036853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.036853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.036853 (E_RNA) where: Base-Base interactions energy: -76.992 where: short stacking energy: -76.939 Base-Backbone interact. energy: -0.126 local terms energy: -112.014251 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -187.658030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.658030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.658030 (E_RNA) where: Base-Base interactions energy: -69.415 where: short stacking energy: -69.408 Base-Backbone interact. energy: -0.008 local terms energy: -118.234901 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -149.968615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.968615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.968615 (E_RNA) where: Base-Base interactions energy: -59.357 where: short stacking energy: -57.706 Base-Backbone interact. energy: -0.080 local terms energy: -90.531616 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -3.037 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -145.028414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.028414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.028414 (E_RNA) where: Base-Base interactions energy: -57.173 where: short stacking energy: -42.288 Base-Backbone interact. energy: -0.240 local terms energy: -87.615824 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -119.720798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.720798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.720798 (E_RNA) where: Base-Base interactions energy: -33.352 where: short stacking energy: -18.064 Base-Backbone interact. energy: -0.384 local terms energy: -85.984297 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: 2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -114.191583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.191583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.191583 (E_RNA) where: Base-Base interactions energy: -32.611 where: short stacking energy: -30.767 Base-Backbone interact. energy: 0.527 local terms energy: -82.107146 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: 2.548 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: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -229.108491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.108491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.108491 (E_RNA) where: Base-Base interactions energy: -93.247 where: short stacking energy: -88.142 Base-Backbone interact. energy: -0.115 local terms energy: -135.746256 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -218.456367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.456367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.456367 (E_RNA) where: Base-Base interactions energy: -97.271 where: short stacking energy: -90.189 Base-Backbone interact. energy: -0.043 local terms energy: -121.580062 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -202.579676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.579676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.579676 (E_RNA) where: Base-Base interactions energy: -73.628 where: short stacking energy: -72.558 Base-Backbone interact. energy: -0.050 local terms energy: -130.778948 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -156.901147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.901147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.901147 (E_RNA) where: Base-Base interactions energy: -69.291 where: short stacking energy: -54.393 Base-Backbone interact. energy: -0.344 local terms energy: -87.266164 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -149.003110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.003110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.003110 (E_RNA) where: Base-Base interactions energy: -54.354 where: short stacking energy: -46.884 Base-Backbone interact. energy: -0.386 local terms energy: -98.159382 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -164.212663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.212663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.212663 (E_RNA) where: Base-Base interactions energy: -72.198 where: short stacking energy: -66.001 Base-Backbone interact. energy: 0.972 local terms energy: -92.986315 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -141.152940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.152940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.152940 (E_RNA) where: Base-Base interactions energy: -50.115 where: short stacking energy: -43.471 Base-Backbone interact. energy: -0.345 local terms energy: -90.693138 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -138.406234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.406234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.406234 (E_RNA) where: Base-Base interactions energy: -51.761 where: short stacking energy: -45.625 Base-Backbone interact. energy: -1.087 local terms energy: -85.558081 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -1.895 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -215.239910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.239910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.239910 (E_RNA) where: Base-Base interactions energy: -91.604 where: short stacking energy: -90.157 Base-Backbone interact. energy: -0.101 local terms energy: -123.534842 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -237.325909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.325909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.325909 (E_RNA) where: Base-Base interactions energy: -110.421 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.162 local terms energy: -126.741969 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -28.860 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: 7 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -195.715876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.715876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.715876 (E_RNA) where: Base-Base interactions energy: -81.833 where: short stacking energy: -77.980 Base-Backbone interact. energy: -0.587 local terms energy: -113.959757 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -177.270078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.270078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.270078 (E_RNA) where: Base-Base interactions energy: -76.480 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.303 local terms energy: -100.773181 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -166.408037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.408037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.408037 (E_RNA) where: Base-Base interactions energy: -57.097 where: short stacking energy: -49.365 Base-Backbone interact. energy: -0.168 local terms energy: -109.143488 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.750 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -142.421859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.421859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.421859 (E_RNA) where: Base-Base interactions energy: -45.213 where: short stacking energy: -40.047 Base-Backbone interact. energy: -0.775 local terms energy: -96.433647 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -12.212 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: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -160.215624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.215624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.215624 (E_RNA) where: Base-Base interactions energy: -61.249 where: short stacking energy: -61.194 Base-Backbone interact. energy: 0.031 local terms energy: -98.996982 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -129.867959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.867959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.867959 (E_RNA) where: Base-Base interactions energy: -39.205 where: short stacking energy: -38.450 Base-Backbone interact. energy: -0.566 local terms energy: -90.096366 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -16.632 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -226.543496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.543496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.543496 (E_RNA) where: Base-Base interactions energy: -100.074 where: short stacking energy: -87.545 Base-Backbone interact. energy: -0.952 local terms energy: -125.517306 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -199.366280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.366280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.366280 (E_RNA) where: Base-Base interactions energy: -82.553 where: short stacking energy: -76.220 Base-Backbone interact. energy: -0.120 local terms energy: -116.851544 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -182.962617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.962617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.962617 (E_RNA) where: Base-Base interactions energy: -66.265 where: short stacking energy: -61.230 Base-Backbone interact. energy: -0.291 local terms energy: -117.678647 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -163.698014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.698014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.698014 (E_RNA) where: Base-Base interactions energy: -63.440 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.317 local terms energy: -100.759747 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -138.455199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.455199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.455199 (E_RNA) where: Base-Base interactions energy: -32.787 where: short stacking energy: -31.583 Base-Backbone interact. energy: -0.576 local terms energy: -105.869721 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -147.948629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.948629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.948629 (E_RNA) where: Base-Base interactions energy: -53.380 where: short stacking energy: -46.108 Base-Backbone interact. energy: -0.055 local terms energy: -94.513423 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -119.008261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.008261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.008261 (E_RNA) where: Base-Base interactions energy: -37.014 where: short stacking energy: -32.873 Base-Backbone interact. energy: -1.336 local terms energy: -80.657784 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: 6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -129.438960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.438960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.438960 (E_RNA) where: Base-Base interactions energy: -66.738 where: short stacking energy: -57.224 Base-Backbone interact. energy: 2.269 local terms energy: -64.969916 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -1.115 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: 9 Temperature: 0.900000 Total energy: -212.250829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.250829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.250829 (E_RNA) where: Base-Base interactions energy: -97.502 where: short stacking energy: -86.743 Base-Backbone interact. energy: -0.155 local terms energy: -114.592970 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -8.828 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: 3 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -208.897985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.897985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.897985 (E_RNA) where: Base-Base interactions energy: -90.664 where: short stacking energy: -79.920 Base-Backbone interact. energy: -0.936 local terms energy: -117.298669 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -177.644209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.644209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.644209 (E_RNA) where: Base-Base interactions energy: -65.605 where: short stacking energy: -54.168 Base-Backbone interact. energy: -0.221 local terms energy: -111.818720 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -157.052810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.052810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.052810 (E_RNA) where: Base-Base interactions energy: -64.213 where: short stacking energy: -60.591 Base-Backbone interact. energy: -0.275 local terms energy: -92.769026 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -14.420 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: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -152.279466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.279466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.279466 (E_RNA) where: Base-Base interactions energy: -53.520 where: short stacking energy: -46.297 Base-Backbone interact. energy: -0.554 local terms energy: -98.991970 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -169.703776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.703776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.703776 (E_RNA) where: Base-Base interactions energy: -78.037 where: short stacking energy: -60.535 Base-Backbone interact. energy: -0.375 local terms energy: -91.291363 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -129.696491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.696491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.696491 (E_RNA) where: Base-Base interactions energy: -38.355 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.282 local terms energy: -91.509844 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -119.050966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.050966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.050966 (E_RNA) where: Base-Base interactions energy: -42.847 where: short stacking energy: -33.018 Base-Backbone interact. energy: -0.349 local terms energy: -75.855071 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: 3.453 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -226.847610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.847610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.847610 (E_RNA) where: Base-Base interactions energy: -96.145 where: short stacking energy: -93.936 Base-Backbone interact. energy: -0.044 local terms energy: -130.658274 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -201.496355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.496355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.496355 (E_RNA) where: Base-Base interactions energy: -77.498 where: short stacking energy: -77.498 Base-Backbone interact. energy: -0.295 local terms energy: -123.703553 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.970 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: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -191.541977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.541977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.541977 (E_RNA) where: Base-Base interactions energy: -85.811 where: short stacking energy: -69.576 Base-Backbone interact. energy: -0.796 local terms energy: -104.935682 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -173.357480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.357480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.357480 (E_RNA) where: Base-Base interactions energy: -64.983 where: short stacking energy: -59.636 Base-Backbone interact. energy: 0.826 local terms energy: -109.199675 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -140.584435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.584435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.584435 (E_RNA) where: Base-Base interactions energy: -45.131 where: short stacking energy: -41.933 Base-Backbone interact. energy: 1.286 local terms energy: -96.738580 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -142.418814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.418814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.418814 (E_RNA) where: Base-Base interactions energy: -49.440 where: short stacking energy: -48.171 Base-Backbone interact. energy: -0.538 local terms energy: -92.487426 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -120.568225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.568225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.568225 (E_RNA) where: Base-Base interactions energy: -40.430 where: short stacking energy: -32.313 Base-Backbone interact. energy: 2.085 local terms energy: -82.223213 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: 6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -136.208175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.208175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.208175 (E_RNA) where: Base-Base interactions energy: -46.652 where: short stacking energy: -45.861 Base-Backbone interact. energy: 0.578 local terms energy: -91.513621 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -231.577115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.577115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.577115 (E_RNA) where: Base-Base interactions energy: -98.145 where: short stacking energy: -85.831 Base-Backbone interact. energy: -0.194 local terms energy: -133.238276 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.315 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: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -202.522691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.522691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.522691 (E_RNA) where: Base-Base interactions energy: -84.236 where: short stacking energy: -77.533 Base-Backbone interact. energy: -0.129 local terms energy: -119.369418 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -17.620 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: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -192.672637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.672637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.672637 (E_RNA) where: Base-Base interactions energy: -88.630 where: short stacking energy: -82.257 Base-Backbone interact. energy: -0.607 local terms energy: -103.703783 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -178.350628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.350628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.350628 (E_RNA) where: Base-Base interactions energy: -75.794 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.084 local terms energy: -102.600112 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -159.681832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.681832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.681832 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -52.376 Base-Backbone interact. energy: -0.569 local terms energy: -93.287400 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -159.158304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.158304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.158304 (E_RNA) where: Base-Base interactions energy: -55.688 where: short stacking energy: -46.835 Base-Backbone interact. energy: -2.253 local terms energy: -101.217424 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -148.809242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.809242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.809242 (E_RNA) where: Base-Base interactions energy: -54.283 where: short stacking energy: -52.047 Base-Backbone interact. energy: -0.288 local terms energy: -94.237960 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -137.184645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.184645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.184645 (E_RNA) where: Base-Base interactions energy: -49.229 where: short stacking energy: -47.397 Base-Backbone interact. energy: 0.218 local terms energy: -88.174229 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -5.256 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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -221.102776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.102776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.102776 (E_RNA) where: Base-Base interactions energy: -96.131 where: short stacking energy: -85.663 Base-Backbone interact. energy: 0.104 local terms energy: -125.074910 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -214.478436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.478436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.478436 (E_RNA) where: Base-Base interactions energy: -92.304 where: short stacking energy: -91.186 Base-Backbone interact. energy: -0.075 local terms energy: -122.099553 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -14.120 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: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -194.720467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.720467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.720467 (E_RNA) where: Base-Base interactions energy: -82.634 where: short stacking energy: -82.634 Base-Backbone interact. energy: -0.121 local terms energy: -111.964884 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -178.779036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.779036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.779036 (E_RNA) where: Base-Base interactions energy: -64.131 where: short stacking energy: -63.725 Base-Backbone interact. energy: -0.215 local terms energy: -114.433609 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -9.417 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: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -146.427317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.427317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.427317 (E_RNA) where: Base-Base interactions energy: -52.893 where: short stacking energy: -47.526 Base-Backbone interact. energy: 0.478 local terms energy: -94.011795 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -14.476 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -131.184099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.184099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.184099 (E_RNA) where: Base-Base interactions energy: -40.573 where: short stacking energy: -36.569 Base-Backbone interact. energy: -1.263 local terms energy: -89.348393 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -123.595760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.595760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.595760 (E_RNA) where: Base-Base interactions energy: -48.864 where: short stacking energy: -41.492 Base-Backbone interact. energy: 0.937 local terms energy: -79.970073 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: 3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -142.445019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.445019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.445019 (E_RNA) where: Base-Base interactions energy: -50.214 where: short stacking energy: -49.393 Base-Backbone interact. energy: -0.149 local terms energy: -92.157750 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -240.247984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.247984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.247984 (E_RNA) where: Base-Base interactions energy: -102.275 where: short stacking energy: -97.586 Base-Backbone interact. energy: -0.077 local terms energy: -138.353072 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -234.607634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.607634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.607634 (E_RNA) where: Base-Base interactions energy: -112.363 where: short stacking energy: -103.568 Base-Backbone interact. energy: -0.062 local terms energy: -122.182949 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -214.354790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.354790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.354790 (E_RNA) where: Base-Base interactions energy: -78.222 where: short stacking energy: -78.222 Base-Backbone interact. energy: -0.192 local terms energy: -135.941108 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -161.017652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.017652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.017652 (E_RNA) where: Base-Base interactions energy: -61.539 where: short stacking energy: -55.199 Base-Backbone interact. energy: -0.394 local terms energy: -99.084697 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -132.098129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.098129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.098129 (E_RNA) where: Base-Base interactions energy: -37.728 where: short stacking energy: -36.090 Base-Backbone interact. energy: 0.076 local terms energy: -95.579540 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: 4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -134.682067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.682067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.682067 (E_RNA) where: Base-Base interactions energy: -44.882 where: short stacking energy: -34.570 Base-Backbone interact. energy: -0.728 local terms energy: -89.127839 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: 2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -129.672948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.672948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.672948 (E_RNA) where: Base-Base interactions energy: -43.366 where: short stacking energy: -37.705 Base-Backbone interact. energy: -0.715 local terms energy: -85.592529 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -0.739 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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -131.181617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.181617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.181617 (E_RNA) where: Base-Base interactions energy: -59.775 where: short stacking energy: -36.055 Base-Backbone interact. energy: -0.454 local terms energy: -70.953157 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: 6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -232.330147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.330147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.330147 (E_RNA) where: Base-Base interactions energy: -98.176 where: short stacking energy: -98.176 Base-Backbone interact. energy: -0.158 local terms energy: -133.996210 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -243.458473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.458473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.458473 (E_RNA) where: Base-Base interactions energy: -105.142 where: short stacking energy: -81.478 Base-Backbone interact. energy: -0.409 local terms energy: -137.907367 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -28.072 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: 3 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -198.834561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.834561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.834561 (E_RNA) where: Base-Base interactions energy: -88.191 where: short stacking energy: -87.846 Base-Backbone interact. energy: 1.378 local terms energy: -112.811062 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -14.161 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: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -169.856437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.856437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.856437 (E_RNA) where: Base-Base interactions energy: -53.356 where: short stacking energy: -51.378 Base-Backbone interact. energy: -0.165 local terms energy: -116.334991 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -10.709 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: 8 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -171.232654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.232654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.232654 (E_RNA) where: Base-Base interactions energy: -74.314 where: short stacking energy: -66.260 Base-Backbone interact. energy: -0.594 local terms energy: -96.324367 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -139.917228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.917228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.917228 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -52.437 Base-Backbone interact. energy: -0.148 local terms energy: -83.153390 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: 2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -173.464584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.464584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.464584 (E_RNA) where: Base-Base interactions energy: -101.183 where: short stacking energy: -58.417 Base-Backbone interact. energy: -0.737 local terms energy: -71.544746 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: 0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -123.024575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.024575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.024575 (E_RNA) where: Base-Base interactions energy: -36.517 where: short stacking energy: -32.685 Base-Backbone interact. energy: 1.560 local terms energy: -88.067577 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -240.058274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.058274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.058274 (E_RNA) where: Base-Base interactions energy: -98.932 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.217 local terms energy: -143.356742 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -210.395426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.395426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.395426 (E_RNA) where: Base-Base interactions energy: -104.530 where: short stacking energy: -76.623 Base-Backbone interact. energy: -0.169 local terms energy: -105.696628 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -172.472053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.472053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.472053 (E_RNA) where: Base-Base interactions energy: -59.320 where: short stacking energy: -56.229 Base-Backbone interact. energy: 0.299 local terms energy: -113.451474 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -167.822784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.822784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.822784 (E_RNA) where: Base-Base interactions energy: -63.162 where: short stacking energy: -56.408 Base-Backbone interact. energy: -0.343 local terms energy: -104.317933 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -166.435973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.435973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.435973 (E_RNA) where: Base-Base interactions energy: -66.982 where: short stacking energy: -48.018 Base-Backbone interact. energy: 0.061 local terms energy: -99.614420 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -198.289160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.289160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.289160 (E_RNA) where: Base-Base interactions energy: -96.746 where: short stacking energy: -53.461 Base-Backbone interact. energy: -1.161 local terms energy: -100.382214 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -140.023353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.023353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.023353 (E_RNA) where: Base-Base interactions energy: -66.690 where: short stacking energy: -53.406 Base-Backbone interact. energy: -0.843 local terms energy: -74.381080 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: 2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -116.155672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.155672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.155672 (E_RNA) where: Base-Base interactions energy: -30.612 where: short stacking energy: -29.604 Base-Backbone interact. energy: -0.407 local terms energy: -85.136462 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: 7.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -241.768078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.768078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.768078 (E_RNA) where: Base-Base interactions energy: -107.430 where: short stacking energy: -100.530 Base-Backbone interact. energy: -0.494 local terms energy: -133.843624 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -23.115 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: 2 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -202.816853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.816853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.816853 (E_RNA) where: Base-Base interactions energy: -81.740 where: short stacking energy: -72.500 Base-Backbone interact. energy: -0.394 local terms energy: -120.914214 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -199.662767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.662767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.662767 (E_RNA) where: Base-Base interactions energy: -78.242 where: short stacking energy: -78.242 Base-Backbone interact. energy: -0.162 local terms energy: -121.259088 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -163.426558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.426558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.426558 (E_RNA) where: Base-Base interactions energy: -59.423 where: short stacking energy: -54.593 Base-Backbone interact. energy: -0.035 local terms energy: -104.033768 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -210.326469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.326469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.326469 (E_RNA) where: Base-Base interactions energy: -110.212 where: short stacking energy: -70.129 Base-Backbone interact. energy: -0.980 local terms energy: -99.134684 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -180.766373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.766373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.766373 (E_RNA) where: Base-Base interactions energy: -89.122 where: short stacking energy: -60.681 Base-Backbone interact. energy: 0.784 local terms energy: -92.429240 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -9.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -136.262615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.262615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.262615 (E_RNA) where: Base-Base interactions energy: -48.988 where: short stacking energy: -38.111 Base-Backbone interact. energy: 1.398 local terms energy: -88.672289 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: 7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -125.711096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.711096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.711096 (E_RNA) where: Base-Base interactions energy: -41.014 where: short stacking energy: -34.911 Base-Backbone interact. energy: -0.258 local terms energy: -84.439110 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -15.232 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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -258.860016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.860016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.860016 (E_RNA) where: Base-Base interactions energy: -109.553 where: short stacking energy: -109.553 Base-Backbone interact. energy: -0.088 local terms energy: -151.994208 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -228.607367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.607367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.607367 (E_RNA) where: Base-Base interactions energy: -95.152 where: short stacking energy: -95.755 Base-Backbone interact. energy: 0.579 local terms energy: -134.034934 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -191.717012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.717012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.717012 (E_RNA) where: Base-Base interactions energy: -82.815 where: short stacking energy: -78.886 Base-Backbone interact. energy: -0.254 local terms energy: -108.648699 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -224.241989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.241989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.241989 (E_RNA) where: Base-Base interactions energy: -118.895 where: short stacking energy: -79.820 Base-Backbone interact. energy: 4.710 local terms energy: -110.057277 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -11.105 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: 3 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -190.463395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.463395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.463395 (E_RNA) where: Base-Base interactions energy: -82.600 where: short stacking energy: -61.915 Base-Backbone interact. energy: -0.416 local terms energy: -108.139740 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -182.590390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.590390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.590390 (E_RNA) where: Base-Base interactions energy: -84.195 where: short stacking energy: -53.124 Base-Backbone interact. energy: 0.708 local terms energy: -99.103124 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -18.533 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -118.990945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.990945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.990945 (E_RNA) where: Base-Base interactions energy: -38.849 where: short stacking energy: -29.150 Base-Backbone interact. energy: -1.527 local terms energy: -78.615223 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -125.199188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.199188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.199188 (E_RNA) where: Base-Base interactions energy: -43.700 where: short stacking energy: -26.498 Base-Backbone interact. energy: -0.264 local terms energy: -81.268129 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -233.245917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.245917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.245917 (E_RNA) where: Base-Base interactions energy: -106.394 where: short stacking energy: -103.348 Base-Backbone interact. energy: -0.170 local terms energy: -127.267122 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -218.244157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.244157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.244157 (E_RNA) where: Base-Base interactions energy: -87.218 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.038 local terms energy: -132.137616 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -234.242585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.242585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.242585 (E_RNA) where: Base-Base interactions energy: -109.344 where: short stacking energy: -58.629 Base-Backbone interact. energy: -1.096 local terms energy: -123.803032 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -17.112 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: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -181.142963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.142963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.142963 (E_RNA) where: Base-Base interactions energy: -70.608 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.383 local terms energy: -110.151187 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -187.582688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.582688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.582688 (E_RNA) where: Base-Base interactions energy: -82.257 where: short stacking energy: -68.409 Base-Backbone interact. energy: 2.464 local terms energy: -107.789790 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -12.914 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: 8 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -167.691168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.691168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.691168 (E_RNA) where: Base-Base interactions energy: -77.506 where: short stacking energy: -39.114 Base-Backbone interact. energy: -0.430 local terms energy: -90.020699 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -22.561 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: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -132.194862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.194862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.194862 (E_RNA) where: Base-Base interactions energy: -47.327 where: short stacking energy: -44.810 Base-Backbone interact. energy: -0.372 local terms energy: -84.496653 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -12.831 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: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -136.727413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.727413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.727413 (E_RNA) where: Base-Base interactions energy: -58.935 where: short stacking energy: -43.286 Base-Backbone interact. energy: -0.593 local terms energy: -77.198717 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: 6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -236.127793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.127793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.127793 (E_RNA) where: Base-Base interactions energy: -100.323 where: short stacking energy: -95.297 Base-Backbone interact. energy: -0.251 local terms energy: -135.553405 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -281.634897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.634897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.634897 (E_RNA) where: Base-Base interactions energy: -169.637 where: short stacking energy: -81.775 Base-Backbone interact. energy: 1.055 local terms energy: -113.052433 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.757 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: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -186.498753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.498753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.498753 (E_RNA) where: Base-Base interactions energy: -79.714 where: short stacking energy: -73.419 Base-Backbone interact. energy: -0.042 local terms energy: -106.789102 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -158.267515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.267515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.267515 (E_RNA) where: Base-Base interactions energy: -56.540 where: short stacking energy: -55.628 Base-Backbone interact. energy: 0.178 local terms energy: -101.905942 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: 0.321 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: 3 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -167.554314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.554314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.554314 (E_RNA) where: Base-Base interactions energy: -62.668 where: short stacking energy: -59.254 Base-Backbone interact. energy: 0.344 local terms energy: -105.466846 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -149.713644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.713644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.713644 (E_RNA) where: Base-Base interactions energy: -77.307 where: short stacking energy: -45.113 Base-Backbone interact. energy: 3.243 local terms energy: -75.649330 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: 1.483 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: 4 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -131.537029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.537029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.537029 (E_RNA) where: Base-Base interactions energy: -46.592 where: short stacking energy: -38.301 Base-Backbone interact. energy: 0.412 local terms energy: -85.357061 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: 5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -128.073079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.073079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.073079 (E_RNA) where: Base-Base interactions energy: -51.960 where: short stacking energy: -27.466 Base-Backbone interact. energy: -0.465 local terms energy: -75.648259 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -300.841587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.841587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.841587 (E_RNA) where: Base-Base interactions energy: -188.376 where: short stacking energy: -94.313 Base-Backbone interact. energy: -0.106 local terms energy: -112.359958 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -11.065 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: 20 Temperature: 0.964286 Total energy: -213.988444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.988444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.988444 (E_RNA) where: Base-Base interactions energy: -98.821 where: short stacking energy: -90.167 Base-Backbone interact. energy: -0.069 local terms energy: -115.301442 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -196.407399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.407399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.407399 (E_RNA) where: Base-Base interactions energy: -90.047 where: short stacking energy: -65.563 Base-Backbone interact. energy: -0.050 local terms energy: -106.310795 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -166.116549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.116549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.116549 (E_RNA) where: Base-Base interactions energy: -56.031 where: short stacking energy: -44.141 Base-Backbone interact. energy: 1.084 local terms energy: -111.169663 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -182.350784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.350784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.350784 (E_RNA) where: Base-Base interactions energy: -94.039 where: short stacking energy: -49.703 Base-Backbone interact. energy: -0.842 local terms energy: -87.469521 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -161.858258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.858258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.858258 (E_RNA) where: Base-Base interactions energy: -64.052 where: short stacking energy: -51.849 Base-Backbone interact. energy: -0.945 local terms energy: -96.860992 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -3.964 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -126.767269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.767269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.767269 (E_RNA) where: Base-Base interactions energy: -43.716 where: short stacking energy: -41.804 Base-Backbone interact. energy: -0.371 local terms energy: -82.680565 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -113.312075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.312075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.312075 (E_RNA) where: Base-Base interactions energy: -34.930 where: short stacking energy: -21.198 Base-Backbone interact. energy: -0.506 local terms energy: -77.875497 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: 12.081 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: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -302.686212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.686212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.686212 (E_RNA) where: Base-Base interactions energy: -186.347 where: short stacking energy: -97.201 Base-Backbone interact. energy: 0.103 local terms energy: -116.442309 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -219.704277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.704277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.704277 (E_RNA) where: Base-Base interactions energy: -92.178 where: short stacking energy: -92.178 Base-Backbone interact. energy: -0.446 local terms energy: -127.079410 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -157.917779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.917779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.917779 (E_RNA) where: Base-Base interactions energy: -61.349 where: short stacking energy: -51.313 Base-Backbone interact. energy: 0.137 local terms energy: -96.705974 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: 6.382 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: 8 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -203.632937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.632937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.632937 (E_RNA) where: Base-Base interactions energy: -102.939 where: short stacking energy: -48.431 Base-Backbone interact. energy: -1.078 local terms energy: -99.616310 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: 1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -152.798809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.798809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.798809 (E_RNA) where: Base-Base interactions energy: -66.396 where: short stacking energy: -46.188 Base-Backbone interact. energy: -0.884 local terms energy: -85.518521 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: 5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -116.182373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.182373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.182373 (E_RNA) where: Base-Base interactions energy: -40.369 where: short stacking energy: -32.576 Base-Backbone interact. energy: -0.526 local terms energy: -75.287908 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: 8.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -130.046785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.046785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.046785 (E_RNA) where: Base-Base interactions energy: -43.539 where: short stacking energy: -38.575 Base-Backbone interact. energy: -0.154 local terms energy: -86.476036 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -119.793715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.793715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.793715 (E_RNA) where: Base-Base interactions energy: -46.000 where: short stacking energy: -38.212 Base-Backbone interact. energy: 0.372 local terms energy: -74.165528 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -3.013 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: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -312.479235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.479235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.479235 (E_RNA) where: Base-Base interactions energy: -190.988 where: short stacking energy: -88.804 Base-Backbone interact. energy: -1.312 local terms energy: -120.178926 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -13.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -197.220621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.220621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.220621 (E_RNA) where: Base-Base interactions energy: -83.169 where: short stacking energy: -77.693 Base-Backbone interact. energy: -0.706 local terms energy: -113.345795 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -10.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -231.072415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.072415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.072415 (E_RNA) where: Base-Base interactions energy: -119.515 where: short stacking energy: -52.049 Base-Backbone interact. energy: 0.456 local terms energy: -112.012679 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -168.450546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.450546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.450546 (E_RNA) where: Base-Base interactions energy: -74.697 where: short stacking energy: -53.586 Base-Backbone interact. energy: 0.807 local terms energy: -95.071574 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -171.280274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.280274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.280274 (E_RNA) where: Base-Base interactions energy: -76.788 where: short stacking energy: -55.692 Base-Backbone interact. energy: -0.797 local terms energy: -94.625052 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -131.618458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.618458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.618458 (E_RNA) where: Base-Base interactions energy: -39.822 where: short stacking energy: -38.856 Base-Backbone interact. energy: -0.306 local terms energy: -92.063019 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: 0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -118.428931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.428931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.428931 (E_RNA) where: Base-Base interactions energy: -33.687 where: short stacking energy: -33.291 Base-Backbone interact. energy: -0.279 local terms energy: -84.488998 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: 7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -105.815058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.815058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.815058 (E_RNA) where: Base-Base interactions energy: -25.278 where: short stacking energy: -25.914 Base-Backbone interact. energy: 0.420 local terms energy: -80.957099 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: 9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -302.100285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.100285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.100285 (E_RNA) where: Base-Base interactions energy: -187.436 where: short stacking energy: -67.919 Base-Backbone interact. energy: 1.685 local terms energy: -116.349529 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -11.731 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: 8 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -246.277622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.277622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.277622 (E_RNA) where: Base-Base interactions energy: -129.721 where: short stacking energy: -58.846 Base-Backbone interact. energy: -1.434 local terms energy: -115.122033 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -189.112032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.112032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.112032 (E_RNA) where: Base-Base interactions energy: -82.766 where: short stacking energy: -75.404 Base-Backbone interact. energy: -0.136 local terms energy: -106.210295 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -6.264 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: 2 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -158.587027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.587027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.587027 (E_RNA) where: Base-Base interactions energy: -62.266 where: short stacking energy: -56.214 Base-Backbone interact. energy: -1.284 local terms energy: -95.552608 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -151.632241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.632241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.632241 (E_RNA) where: Base-Base interactions energy: -53.910 where: short stacking energy: -43.766 Base-Backbone interact. energy: -0.999 local terms energy: -97.710023 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -195.822111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.822111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.822111 (E_RNA) where: Base-Base interactions energy: -93.292 where: short stacking energy: -52.442 Base-Backbone interact. energy: -1.171 local terms energy: -101.525918 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -137.114142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.114142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.114142 (E_RNA) where: Base-Base interactions energy: -47.575 where: short stacking energy: -46.908 Base-Backbone interact. energy: 1.063 local terms energy: -90.602753 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -117.218270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.218270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.218270 (E_RNA) where: Base-Base interactions energy: -39.704 where: short stacking energy: -30.757 Base-Backbone interact. energy: -0.969 local terms energy: -76.545302 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: 1.896 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: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -321.914411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.914411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.914411 (E_RNA) where: Base-Base interactions energy: -197.415 where: short stacking energy: -87.715 Base-Backbone interact. energy: -0.955 local terms energy: -123.544314 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -231.631597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.631597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.631597 (E_RNA) where: Base-Base interactions energy: -124.765 where: short stacking energy: -61.621 Base-Backbone interact. energy: -0.976 local terms energy: -105.890500 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -173.010946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.010946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.010946 (E_RNA) where: Base-Base interactions energy: -84.223 where: short stacking energy: -74.258 Base-Backbone interact. energy: 0.995 local terms energy: -89.856932 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -149.272040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.272040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.272040 (E_RNA) where: Base-Base interactions energy: -49.191 where: short stacking energy: -40.947 Base-Backbone interact. energy: -0.943 local terms energy: -99.138116 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: 0.030 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: 6 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -215.152380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.152380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.152380 (E_RNA) where: Base-Base interactions energy: -118.629 where: short stacking energy: -58.078 Base-Backbone interact. energy: 3.482 local terms energy: -100.005215 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -12.161 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: 24 Temperature: 1.221429 Total energy: -156.823981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.823981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.823981 (E_RNA) where: Base-Base interactions energy: -52.056 where: short stacking energy: -43.993 Base-Backbone interact. energy: -0.114 local terms energy: -105.261767 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -125.270316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.270316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.270316 (E_RNA) where: Base-Base interactions energy: -46.798 where: short stacking energy: -34.219 Base-Backbone interact. energy: -0.384 local terms energy: -78.173877 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -130.328623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.328623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.328623 (E_RNA) where: Base-Base interactions energy: -47.914 where: short stacking energy: -43.105 Base-Backbone interact. energy: -0.756 local terms energy: -81.658850 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: 3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -337.742597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.742597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.742597 (E_RNA) where: Base-Base interactions energy: -201.090 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.601 local terms energy: -136.052025 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -235.253693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.253693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.253693 (E_RNA) where: Base-Base interactions energy: -119.852 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.854 local terms energy: -114.547029 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -7.869 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: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -190.429085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.429085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.429085 (E_RNA) where: Base-Base interactions energy: -81.067 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.161 local terms energy: -109.201334 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -16.137 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: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -206.563586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.563586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.563586 (E_RNA) where: Base-Base interactions energy: -96.176 where: short stacking energy: -65.621 Base-Backbone interact. energy: 0.431 local terms energy: -110.818730 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -160.879367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.879367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.879367 (E_RNA) where: Base-Base interactions energy: -65.879 where: short stacking energy: -56.508 Base-Backbone interact. energy: -0.935 local terms energy: -94.065502 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -118.799130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.799130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.799130 (E_RNA) where: Base-Base interactions energy: -40.753 where: short stacking energy: -36.498 Base-Backbone interact. energy: -1.125 local terms energy: -77.303109 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: 6.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -122.233557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.233557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.233557 (E_RNA) where: Base-Base interactions energy: -32.106 where: short stacking energy: -25.957 Base-Backbone interact. energy: -0.169 local terms energy: -89.958870 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: 0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -111.973558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.973558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.973558 (E_RNA) where: Base-Base interactions energy: -43.836 where: short stacking energy: -26.629 Base-Backbone interact. energy: 0.247 local terms energy: -68.384705 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: 10.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -347.904135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.904135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.904135 (E_RNA) where: Base-Base interactions energy: -207.168 where: short stacking energy: -109.751 Base-Backbone interact. energy: -0.518 local terms energy: -140.218393 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -240.568575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.568575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.568575 (E_RNA) where: Base-Base interactions energy: -135.338 where: short stacking energy: -78.381 Base-Backbone interact. energy: 0.118 local terms energy: -105.348859 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -17.915 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -224.426369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.426369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.426369 (E_RNA) where: Base-Base interactions energy: -115.548 where: short stacking energy: -74.948 Base-Backbone interact. energy: -2.057 local terms energy: -106.821216 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -12.518 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -184.390514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.390514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.390514 (E_RNA) where: Base-Base interactions energy: -80.027 where: short stacking energy: -69.514 Base-Backbone interact. energy: -0.291 local terms energy: -104.585345 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -12.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -172.321979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.321979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.321979 (E_RNA) where: Base-Base interactions energy: -71.388 where: short stacking energy: -60.572 Base-Backbone interact. energy: -0.233 local terms energy: -101.119179 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -127.208379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.208379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.208379 (E_RNA) where: Base-Base interactions energy: -35.419 where: short stacking energy: -25.707 Base-Backbone interact. energy: 0.968 local terms energy: -92.757404 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -140.353298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.353298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.353298 (E_RNA) where: Base-Base interactions energy: -60.031 where: short stacking energy: -38.876 Base-Backbone interact. energy: -2.254 local terms energy: -78.067862 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: 4.474 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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -115.286136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.286136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.286136 (E_RNA) where: Base-Base interactions energy: -34.942 where: short stacking energy: -34.148 Base-Backbone interact. energy: -0.346 local terms energy: -81.566042 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -14.623 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: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -345.486465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.486465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.486465 (E_RNA) where: Base-Base interactions energy: -202.778 where: short stacking energy: -108.442 Base-Backbone interact. energy: 2.604 local terms energy: -145.312980 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -260.313557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.313557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.313557 (E_RNA) where: Base-Base interactions energy: -141.696 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.261 local terms energy: -118.356798 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -14.471 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: 6 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -229.877702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.877702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.877702 (E_RNA) where: Base-Base interactions energy: -114.348 where: short stacking energy: -65.918 Base-Backbone interact. energy: -1.511 local terms energy: -114.019563 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -173.433195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.433195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.433195 (E_RNA) where: Base-Base interactions energy: -67.917 where: short stacking energy: -62.120 Base-Backbone interact. energy: -0.607 local terms energy: -104.908751 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -170.347915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.347915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.347915 (E_RNA) where: Base-Base interactions energy: -66.915 where: short stacking energy: -52.318 Base-Backbone interact. energy: -0.162 local terms energy: -103.270714 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -145.023787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.023787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.023787 (E_RNA) where: Base-Base interactions energy: -42.323 where: short stacking energy: -35.116 Base-Backbone interact. energy: -0.523 local terms energy: -102.177451 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -129.251391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.251391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.251391 (E_RNA) where: Base-Base interactions energy: -45.657 where: short stacking energy: -45.657 Base-Backbone interact. energy: 3.356 local terms energy: -86.949837 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -1.155 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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -129.186790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.186790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.186790 (E_RNA) where: Base-Base interactions energy: -49.236 where: short stacking energy: -39.514 Base-Backbone interact. energy: 0.643 local terms energy: -80.593838 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: 3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -376.428617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.428617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.428617 (E_RNA) where: Base-Base interactions energy: -229.839 where: short stacking energy: -113.545 Base-Backbone interact. energy: -0.851 local terms energy: -145.738983 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -259.923938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.923938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.923938 (E_RNA) where: Base-Base interactions energy: -142.123 where: short stacking energy: -92.071 Base-Backbone interact. energy: 0.880 local terms energy: -118.681154 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -242.912188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.912188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.912188 (E_RNA) where: Base-Base interactions energy: -115.331 where: short stacking energy: -65.277 Base-Backbone interact. energy: -0.473 local terms energy: -127.107930 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -14.064 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: 28 Temperature: 1.092857 Total energy: -194.297554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.297554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.297554 (E_RNA) where: Base-Base interactions energy: -82.450 where: short stacking energy: -77.725 Base-Backbone interact. energy: -0.220 local terms energy: -111.627735 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -144.931119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.931119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.931119 (E_RNA) where: Base-Base interactions energy: -53.165 where: short stacking energy: -36.524 Base-Backbone interact. energy: -1.410 local terms energy: -91.072020 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: 1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -140.601922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.601922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.601922 (E_RNA) where: Base-Base interactions energy: -52.026 where: short stacking energy: -50.942 Base-Backbone interact. energy: -0.118 local terms energy: -88.507644 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -144.261247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.261247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.261247 (E_RNA) where: Base-Base interactions energy: -71.656 where: short stacking energy: -60.679 Base-Backbone interact. energy: 1.271 local terms energy: -73.875784 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: 4.716 tors. eta vs tors. theta energy: -5.107 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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -117.061034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.061034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.061034 (E_RNA) where: Base-Base interactions energy: -33.478 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.525 local terms energy: -83.057654 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: 0.487 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: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -356.707205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.707205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.707205 (E_RNA) where: Base-Base interactions energy: -221.514 where: short stacking energy: -97.943 Base-Backbone interact. energy: -1.007 local terms energy: -134.185857 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -264.488753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.488753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.488753 (E_RNA) where: Base-Base interactions energy: -139.029 where: short stacking energy: -93.635 Base-Backbone interact. energy: -0.381 local terms energy: -125.079273 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -224.060887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.060887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.060887 (E_RNA) where: Base-Base interactions energy: -121.625 where: short stacking energy: -75.667 Base-Backbone interact. energy: -0.486 local terms energy: -101.950484 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -8.917 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: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -190.205082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.205082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.205082 (E_RNA) where: Base-Base interactions energy: -77.321 where: short stacking energy: -71.335 Base-Backbone interact. energy: -0.256 local terms energy: -114.299227 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -164.284253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.284253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.284253 (E_RNA) where: Base-Base interactions energy: -64.939 where: short stacking energy: -53.524 Base-Backbone interact. energy: -0.858 local terms energy: -99.067612 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: 1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -148.915541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.915541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.915541 (E_RNA) where: Base-Base interactions energy: -56.118 where: short stacking energy: -53.640 Base-Backbone interact. energy: -0.366 local terms energy: -92.487083 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -135.954397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.954397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.954397 (E_RNA) where: Base-Base interactions energy: -39.483 where: short stacking energy: -34.726 Base-Backbone interact. energy: 0.580 local terms energy: -97.051980 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: 5.487 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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -127.809839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.809839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.809839 (E_RNA) where: Base-Base interactions energy: -59.098 where: short stacking energy: -41.743 Base-Backbone interact. energy: -0.920 local terms energy: -67.791763 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: 5.728 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: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -352.942957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.942957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.942957 (E_RNA) where: Base-Base interactions energy: -234.459 where: short stacking energy: -98.536 Base-Backbone interact. energy: -0.807 local terms energy: -117.676243 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -21.107 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: 8 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -258.922302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.922302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.922302 (E_RNA) where: Base-Base interactions energy: -135.227 where: short stacking energy: -85.046 Base-Backbone interact. energy: -0.086 local terms energy: -123.609339 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -19.714 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -201.535467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.535467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.535467 (E_RNA) where: Base-Base interactions energy: -98.762 where: short stacking energy: -85.972 Base-Backbone interact. energy: -0.105 local terms energy: -102.668685 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -231.530297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.530297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.530297 (E_RNA) where: Base-Base interactions energy: -121.255 where: short stacking energy: -71.428 Base-Backbone interact. energy: -0.243 local terms energy: -110.032414 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -157.238540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.238540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.238540 (E_RNA) where: Base-Base interactions energy: -63.895 where: short stacking energy: -46.761 Base-Backbone interact. energy: -0.254 local terms energy: -93.438952 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -140.857902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.857902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.857902 (E_RNA) where: Base-Base interactions energy: -44.421 where: short stacking energy: -39.950 Base-Backbone interact. energy: -0.333 local terms energy: -96.103933 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -147.932136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.932136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.932136 (E_RNA) where: Base-Base interactions energy: -47.913 where: short stacking energy: -40.924 Base-Backbone interact. energy: -0.352 local terms energy: -100.111612 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: 0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -117.821911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.821911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.821911 (E_RNA) where: Base-Base interactions energy: -49.301 where: short stacking energy: -37.820 Base-Backbone interact. energy: -0.888 local terms energy: -68.840805 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: 0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -369.819106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.819106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.819106 (E_RNA) where: Base-Base interactions energy: -239.927 where: short stacking energy: -107.120 Base-Backbone interact. energy: -0.880 local terms energy: -129.012741 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -23.851 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: 8 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -288.629311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.629311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.629311 (E_RNA) where: Base-Base interactions energy: -160.042 where: short stacking energy: -94.056 Base-Backbone interact. energy: -0.305 local terms energy: -128.282985 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -229.705001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.705001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.705001 (E_RNA) where: Base-Base interactions energy: -93.304 where: short stacking energy: -89.844 Base-Backbone interact. energy: 1.786 local terms energy: -138.187000 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -226.182124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.182124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.182124 (E_RNA) where: Base-Base interactions energy: -124.382 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.045 local terms energy: -101.755274 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -176.452540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.452540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.452540 (E_RNA) where: Base-Base interactions energy: -86.098 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.147 local terms energy: -90.207510 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -150.824560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.824560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.824560 (E_RNA) where: Base-Base interactions energy: -62.056 where: short stacking energy: -57.941 Base-Backbone interact. energy: -0.996 local terms energy: -87.772858 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -2.792 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: 5 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -132.903375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.903375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.903375 (E_RNA) where: Base-Base interactions energy: -57.185 where: short stacking energy: -44.837 Base-Backbone interact. energy: 1.657 local terms energy: -77.374900 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -118.805007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.805007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.805007 (E_RNA) where: Base-Base interactions energy: -40.774 where: short stacking energy: -33.962 Base-Backbone interact. energy: -0.263 local terms energy: -77.767732 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -350.963518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.963518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.963518 (E_RNA) where: Base-Base interactions energy: -214.484 where: short stacking energy: -98.475 Base-Backbone interact. energy: -0.808 local terms energy: -135.671338 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -298.883988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.883988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.883988 (E_RNA) where: Base-Base interactions energy: -179.319 where: short stacking energy: -101.060 Base-Backbone interact. energy: -0.267 local terms energy: -119.298102 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -228.456337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.456337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.456337 (E_RNA) where: Base-Base interactions energy: -113.070 where: short stacking energy: -64.133 Base-Backbone interact. energy: 0.083 local terms energy: -115.468898 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -187.696662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.696662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.696662 (E_RNA) where: Base-Base interactions energy: -80.380 where: short stacking energy: -75.742 Base-Backbone interact. energy: 0.224 local terms energy: -107.540534 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -18.473 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: 32 Temperature: 1.157143 Total energy: -176.134863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.134863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.134863 (E_RNA) where: Base-Base interactions energy: -67.165 where: short stacking energy: -57.621 Base-Backbone interact. energy: -1.138 local terms energy: -107.831063 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -152.822750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.822750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.822750 (E_RNA) where: Base-Base interactions energy: -53.179 where: short stacking energy: -51.414 Base-Backbone interact. energy: 0.180 local terms energy: -99.823698 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -131.501641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.501641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.501641 (E_RNA) where: Base-Base interactions energy: -43.658 where: short stacking energy: -32.753 Base-Backbone interact. energy: 1.651 local terms energy: -89.494661 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: 4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -127.517074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.517074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.517074 (E_RNA) where: Base-Base interactions energy: -40.590 where: short stacking energy: -23.795 Base-Backbone interact. energy: -0.277 local terms energy: -86.649785 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: 7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -347.396932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.396932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.396932 (E_RNA) where: Base-Base interactions energy: -209.496 where: short stacking energy: -90.302 Base-Backbone interact. energy: -0.669 local terms energy: -137.232016 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -301.261876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.261876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.261876 (E_RNA) where: Base-Base interactions energy: -179.544 where: short stacking energy: -114.567 Base-Backbone interact. energy: 2.030 local terms energy: -123.747632 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -286.221505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.221505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.221505 (E_RNA) where: Base-Base interactions energy: -166.654 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.580 local terms energy: -118.987563 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -12.993 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: 2 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -175.056097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.056097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.056097 (E_RNA) where: Base-Base interactions energy: -55.805 where: short stacking energy: -46.667 Base-Backbone interact. energy: -0.890 local terms energy: -118.360771 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -4.814 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: 3 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -163.698661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.698661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.698661 (E_RNA) where: Base-Base interactions energy: -62.887 where: short stacking energy: -54.330 Base-Backbone interact. energy: -0.470 local terms energy: -100.342167 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: 1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -121.954683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.954683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.954683 (E_RNA) where: Base-Base interactions energy: -43.403 where: short stacking energy: -35.903 Base-Backbone interact. energy: 0.096 local terms energy: -78.912206 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: 10.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -120.957215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.957215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.957215 (E_RNA) where: Base-Base interactions energy: -33.523 where: short stacking energy: -15.208 Base-Backbone interact. energy: -0.576 local terms energy: -86.858092 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: 4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -120.845777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.845777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.845777 (E_RNA) where: Base-Base interactions energy: -30.393 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.319 local terms energy: -91.733563 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: 2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -352.945715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.945715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.945715 (E_RNA) where: Base-Base interactions energy: -214.767 where: short stacking energy: -97.232 Base-Backbone interact. energy: -1.534 local terms energy: -136.644404 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -303.097093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.097093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.097093 (E_RNA) where: Base-Base interactions energy: -174.982 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.218 local terms energy: -127.896865 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -27.417 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: 6 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -279.195586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.195586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.195586 (E_RNA) where: Base-Base interactions energy: -159.906 where: short stacking energy: -75.941 Base-Backbone interact. energy: -1.291 local terms energy: -117.998648 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -186.590439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.590439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.590439 (E_RNA) where: Base-Base interactions energy: -77.078 where: short stacking energy: -58.591 Base-Backbone interact. energy: -0.833 local terms energy: -109.457289 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -135.039933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.039933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.039933 (E_RNA) where: Base-Base interactions energy: -38.368 where: short stacking energy: -30.347 Base-Backbone interact. energy: -0.298 local terms energy: -96.374701 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: 2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -127.648870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.648870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.648870 (E_RNA) where: Base-Base interactions energy: -48.441 where: short stacking energy: -41.103 Base-Backbone interact. energy: 0.264 local terms energy: -79.472387 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: 6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -154.057664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.057664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.057664 (E_RNA) where: Base-Base interactions energy: -66.992 where: short stacking energy: -47.509 Base-Backbone interact. energy: -0.510 local terms energy: -86.556147 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -112.648410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.648410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.648410 (E_RNA) where: Base-Base interactions energy: -32.604 where: short stacking energy: -29.791 Base-Backbone interact. energy: -0.406 local terms energy: -79.637937 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: 6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -362.507023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.507023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.507023 (E_RNA) where: Base-Base interactions energy: -232.193 where: short stacking energy: -96.172 Base-Backbone interact. energy: -0.642 local terms energy: -129.671270 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -303.953608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.953608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.953608 (E_RNA) where: Base-Base interactions energy: -173.248 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.060 local terms energy: -130.645998 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -23.299 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: 6 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -261.159788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.159788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.159788 (E_RNA) where: Base-Base interactions energy: -139.805 where: short stacking energy: -82.482 Base-Backbone interact. energy: -1.609 local terms energy: -119.746555 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -20.056 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -158.670128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.670128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.670128 (E_RNA) where: Base-Base interactions energy: -57.341 where: short stacking energy: -45.725 Base-Backbone interact. energy: -0.967 local terms energy: -100.362240 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: 2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -168.148123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.148123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.148123 (E_RNA) where: Base-Base interactions energy: -68.568 where: short stacking energy: -52.249 Base-Backbone interact. energy: -0.611 local terms energy: -98.969712 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -140.862152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.862152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.862152 (E_RNA) where: Base-Base interactions energy: -47.439 where: short stacking energy: -43.602 Base-Backbone interact. energy: 3.154 local terms energy: -96.576927 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: 2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -113.194394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.194394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.194394 (E_RNA) where: Base-Base interactions energy: -32.276 where: short stacking energy: -22.789 Base-Backbone interact. energy: 2.000 local terms energy: -83.120564 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: 5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -113.492910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.492910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.492910 (E_RNA) where: Base-Base interactions energy: -29.632 where: short stacking energy: -27.964 Base-Backbone interact. energy: -0.245 local terms energy: -83.625577 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: 8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -373.687341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.687341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.687341 (E_RNA) where: Base-Base interactions energy: -249.366 where: short stacking energy: -106.111 Base-Backbone interact. energy: -0.835 local terms energy: -123.485477 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -299.882419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.882419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.882419 (E_RNA) where: Base-Base interactions energy: -168.052 where: short stacking energy: -101.340 Base-Backbone interact. energy: -0.045 local terms energy: -131.784782 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -260.433988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.433988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.433988 (E_RNA) where: Base-Base interactions energy: -141.761 where: short stacking energy: -80.092 Base-Backbone interact. energy: -0.607 local terms energy: -118.065432 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -169.532846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.532846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.532846 (E_RNA) where: Base-Base interactions energy: -76.630 where: short stacking energy: -56.440 Base-Backbone interact. energy: -2.148 local terms energy: -90.755175 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -7.429 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: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -164.939501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.939501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.939501 (E_RNA) where: Base-Base interactions energy: -53.392 where: short stacking energy: -52.096 Base-Backbone interact. energy: -0.393 local terms energy: -111.154646 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -140.636670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.636670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.636670 (E_RNA) where: Base-Base interactions energy: -42.936 where: short stacking energy: -34.327 Base-Backbone interact. energy: 0.161 local terms energy: -97.861709 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.630 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -128.630432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.630432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.630432 (E_RNA) where: Base-Base interactions energy: -42.088 where: short stacking energy: -40.761 Base-Backbone interact. energy: 0.673 local terms energy: -87.921897 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -107.106775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.106775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.106775 (E_RNA) where: Base-Base interactions energy: -33.527 where: short stacking energy: -21.945 Base-Backbone interact. energy: -0.031 local terms energy: -73.548855 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: 17.232 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: 37 Temperature: 0.900000 Total energy: -365.209976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.209976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.209976 (E_RNA) where: Base-Base interactions energy: -239.568 where: short stacking energy: -99.155 Base-Backbone interact. energy: 0.007 local terms energy: -125.648475 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -298.224833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.224833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.224833 (E_RNA) where: Base-Base interactions energy: -173.531 where: short stacking energy: -106.558 Base-Backbone interact. energy: 0.891 local terms energy: -125.584765 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -274.155127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.155127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.155127 (E_RNA) where: Base-Base interactions energy: -158.597 where: short stacking energy: -89.514 Base-Backbone interact. energy: -0.694 local terms energy: -114.863695 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -200.649244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.649244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.649244 (E_RNA) where: Base-Base interactions energy: -86.904 where: short stacking energy: -60.781 Base-Backbone interact. energy: -1.536 local terms energy: -112.209134 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -11.165 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: 2 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -168.127943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.127943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.127943 (E_RNA) where: Base-Base interactions energy: -65.588 where: short stacking energy: -59.781 Base-Backbone interact. energy: 0.808 local terms energy: -103.348895 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -123.018908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.018908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.018908 (E_RNA) where: Base-Base interactions energy: -56.588 where: short stacking energy: -51.404 Base-Backbone interact. energy: -0.349 local terms energy: -66.621101 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: 6.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -116.047885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.047885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.047885 (E_RNA) where: Base-Base interactions energy: -35.781 where: short stacking energy: -25.439 Base-Backbone interact. energy: -1.544 local terms energy: -78.723076 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: 7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -111.999703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.999703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.999703 (E_RNA) where: Base-Base interactions energy: -53.402 where: short stacking energy: -39.011 Base-Backbone interact. energy: -0.649 local terms energy: -57.947918 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.458 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: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -365.246522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.246522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.246522 (E_RNA) where: Base-Base interactions energy: -240.129 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.014 local terms energy: -125.103189 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -281.833600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.833600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.833600 (E_RNA) where: Base-Base interactions energy: -157.352 where: short stacking energy: -90.723 Base-Backbone interact. energy: -0.929 local terms energy: -123.552373 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -272.567760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.567760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.567760 (E_RNA) where: Base-Base interactions energy: -154.987 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.763 local terms energy: -116.817999 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -204.413475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.413475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.413475 (E_RNA) where: Base-Base interactions energy: -92.969 where: short stacking energy: -67.970 Base-Backbone interact. energy: -0.470 local terms energy: -110.973968 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -163.497987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.497987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.497987 (E_RNA) where: Base-Base interactions energy: -56.932 where: short stacking energy: -45.504 Base-Backbone interact. energy: -0.473 local terms energy: -106.093532 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -128.392821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.392821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.392821 (E_RNA) where: Base-Base interactions energy: -44.205 where: short stacking energy: -42.947 Base-Backbone interact. energy: -0.727 local terms energy: -83.460746 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: 4.378 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: 4 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -114.749205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.749205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.749205 (E_RNA) where: Base-Base interactions energy: -40.110 where: short stacking energy: -28.088 Base-Backbone interact. energy: 0.804 local terms energy: -76.072802 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: 5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -114.836953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.836953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.836953 (E_RNA) where: Base-Base interactions energy: -32.606 where: short stacking energy: -28.179 Base-Backbone interact. energy: 1.418 local terms energy: -83.649641 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: 11.842 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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -361.869884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.869884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.869884 (E_RNA) where: Base-Base interactions energy: -230.673 where: short stacking energy: -97.844 Base-Backbone interact. energy: 0.331 local terms energy: -131.527754 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -25.327 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -300.339436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.339436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.339436 (E_RNA) where: Base-Base interactions energy: -176.624 where: short stacking energy: -102.089 Base-Backbone interact. energy: 0.130 local terms energy: -123.845132 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -25.340 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: 6 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -258.000283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.000283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.000283 (E_RNA) where: Base-Base interactions energy: -133.670 where: short stacking energy: -65.363 Base-Backbone interact. energy: -0.320 local terms energy: -124.010492 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -23.887 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -153.637530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.637530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.637530 (E_RNA) where: Base-Base interactions energy: -49.572 where: short stacking energy: -32.506 Base-Backbone interact. energy: -1.702 local terms energy: -102.539792 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -19.451 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: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -169.909363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.909363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.909363 (E_RNA) where: Base-Base interactions energy: -70.119 where: short stacking energy: -57.666 Base-Backbone interact. energy: -2.196 local terms energy: -97.594086 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -137.210177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.210177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.210177 (E_RNA) where: Base-Base interactions energy: -39.763 where: short stacking energy: -32.604 Base-Backbone interact. energy: -0.742 local terms energy: -96.705216 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: 0.515 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: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -126.127218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.127218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.127218 (E_RNA) where: Base-Base interactions energy: -37.814 where: short stacking energy: -29.078 Base-Backbone interact. energy: -0.480 local terms energy: -87.832911 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: 6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -111.994047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.994047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.994047 (E_RNA) where: Base-Base interactions energy: -32.181 where: short stacking energy: -27.797 Base-Backbone interact. energy: 1.952 local terms energy: -81.765451 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: 1.281 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: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -371.431084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.431084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.431084 (E_RNA) where: Base-Base interactions energy: -235.102 where: short stacking energy: -105.851 Base-Backbone interact. energy: -0.708 local terms energy: -135.620971 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -315.478651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.478651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.478651 (E_RNA) where: Base-Base interactions energy: -180.604 where: short stacking energy: -104.384 Base-Backbone interact. energy: -0.717 local terms energy: -134.156837 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.026 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -236.019323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.019323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.019323 (E_RNA) where: Base-Base interactions energy: -117.578 where: short stacking energy: -61.947 Base-Backbone interact. energy: 0.074 local terms energy: -118.515421 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -8.039 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: 2 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -170.785638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.785638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.785638 (E_RNA) where: Base-Base interactions energy: -65.889 where: short stacking energy: -38.836 Base-Backbone interact. energy: -0.850 local terms energy: -104.046163 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -3.552 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: 7 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -151.758924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.758924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.758924 (E_RNA) where: Base-Base interactions energy: -58.111 where: short stacking energy: -58.111 Base-Backbone interact. energy: -1.323 local terms energy: -92.325098 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -164.624649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.624649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.624649 (E_RNA) where: Base-Base interactions energy: -76.648 where: short stacking energy: -59.008 Base-Backbone interact. energy: -0.202 local terms energy: -87.774760 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -3.885 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -122.771240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.771240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.771240 (E_RNA) where: Base-Base interactions energy: -32.099 where: short stacking energy: -31.465 Base-Backbone interact. energy: -0.444 local terms energy: -90.227581 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -3.848 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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -112.338102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.338102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.338102 (E_RNA) where: Base-Base interactions energy: -49.126 where: short stacking energy: -44.117 Base-Backbone interact. energy: -0.243 local terms energy: -62.968427 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: 7.108 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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -368.729936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.729936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.729936 (E_RNA) where: Base-Base interactions energy: -240.589 where: short stacking energy: -110.916 Base-Backbone interact. energy: 0.423 local terms energy: -128.563957 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -267.649950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.649950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.649950 (E_RNA) where: Base-Base interactions energy: -154.603 where: short stacking energy: -75.799 Base-Backbone interact. energy: -2.794 local terms energy: -110.252534 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -296.711772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.711772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.711772 (E_RNA) where: Base-Base interactions energy: -165.433 where: short stacking energy: -79.498 Base-Backbone interact. energy: 1.656 local terms energy: -132.934332 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -21.649 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: 2 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -145.233522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.233522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.233522 (E_RNA) where: Base-Base interactions energy: -59.353 where: short stacking energy: -39.655 Base-Backbone interact. energy: -0.482 local terms energy: -86.003078 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: 5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -147.907171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.907171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.907171 (E_RNA) where: Base-Base interactions energy: -49.573 where: short stacking energy: -43.747 Base-Backbone interact. energy: -0.264 local terms energy: -98.156797 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -140.919643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.919643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.919643 (E_RNA) where: Base-Base interactions energy: -47.095 where: short stacking energy: -42.356 Base-Backbone interact. energy: -1.699 local terms energy: -92.124959 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -134.041921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.041921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.041921 (E_RNA) where: Base-Base interactions energy: -53.398 where: short stacking energy: -35.453 Base-Backbone interact. energy: -1.513 local terms energy: -79.130855 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -17.671 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -144.469759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.469759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.469759 (E_RNA) where: Base-Base interactions energy: -64.649 where: short stacking energy: -49.353 Base-Backbone interact. energy: -0.657 local terms energy: -79.445247 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: 0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -380.125733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.125733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.125733 (E_RNA) where: Base-Base interactions energy: -255.134 where: short stacking energy: -116.321 Base-Backbone interact. energy: -0.511 local terms energy: -124.927766 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -243.504683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.504683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.504683 (E_RNA) where: Base-Base interactions energy: -131.467 where: short stacking energy: -60.644 Base-Backbone interact. energy: -0.393 local terms energy: -111.644694 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -295.894750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.894750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.894750 (E_RNA) where: Base-Base interactions energy: -164.380 where: short stacking energy: -89.095 Base-Backbone interact. energy: -0.060 local terms energy: -131.454791 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -178.122859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.122859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.122859 (E_RNA) where: Base-Base interactions energy: -75.620 where: short stacking energy: -72.607 Base-Backbone interact. energy: 0.854 local terms energy: -103.356731 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -118.249311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.249311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.249311 (E_RNA) where: Base-Base interactions energy: -33.941 where: short stacking energy: -30.695 Base-Backbone interact. energy: 1.188 local terms energy: -85.496454 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: 8.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -127.336369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.336369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.336369 (E_RNA) where: Base-Base interactions energy: -52.431 where: short stacking energy: -46.770 Base-Backbone interact. energy: -0.468 local terms energy: -74.437332 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: 0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -124.217411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.217411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.217411 (E_RNA) where: Base-Base interactions energy: -38.167 where: short stacking energy: -37.041 Base-Backbone interact. energy: -0.914 local terms energy: -85.135893 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: 5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -123.934030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.934030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.934030 (E_RNA) where: Base-Base interactions energy: -46.043 where: short stacking energy: -33.053 Base-Backbone interact. energy: -0.422 local terms energy: -77.468743 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: 7.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -383.009857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.009857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.009857 (E_RNA) where: Base-Base interactions energy: -262.769 where: short stacking energy: -116.294 Base-Backbone interact. energy: -2.753 local terms energy: -117.487628 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -320.422509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.422509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.422509 (E_RNA) where: Base-Base interactions energy: -187.909 where: short stacking energy: -114.613 Base-Backbone interact. energy: 1.002 local terms energy: -133.515261 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -30.870 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: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -258.689012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.689012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.689012 (E_RNA) where: Base-Base interactions energy: -154.931 where: short stacking energy: -74.044 Base-Backbone interact. energy: -2.566 local terms energy: -101.192227 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -15.441 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: 2 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -175.813564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.813564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.813564 (E_RNA) where: Base-Base interactions energy: -76.644 where: short stacking energy: -69.172 Base-Backbone interact. energy: 0.599 local terms energy: -100.332486 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -128.295507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.295507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.295507 (E_RNA) where: Base-Base interactions energy: -40.631 where: short stacking energy: -36.563 Base-Backbone interact. energy: -1.670 local terms energy: -85.993712 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -18.110 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -129.671614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.671614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.671614 (E_RNA) where: Base-Base interactions energy: -45.815 where: short stacking energy: -44.531 Base-Backbone interact. energy: -2.031 local terms energy: -81.825321 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: 1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -133.740216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.740216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.740216 (E_RNA) where: Base-Base interactions energy: -49.227 where: short stacking energy: -38.276 Base-Backbone interact. energy: -0.392 local terms energy: -84.671426 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -131.020221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.020221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.020221 (E_RNA) where: Base-Base interactions energy: -59.506 where: short stacking energy: -42.215 Base-Backbone interact. energy: -1.844 local terms energy: -69.670187 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: 3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -367.705729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.705729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.705729 (E_RNA) where: Base-Base interactions energy: -254.618 where: short stacking energy: -102.511 Base-Backbone interact. energy: -1.574 local terms energy: -112.151541 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -323.123155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.123155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.123155 (E_RNA) where: Base-Base interactions energy: -187.287 where: short stacking energy: -99.519 Base-Backbone interact. energy: -0.847 local terms energy: -134.988870 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -24.382 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -244.802123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.802123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.802123 (E_RNA) where: Base-Base interactions energy: -145.725 where: short stacking energy: -74.623 Base-Backbone interact. energy: -1.887 local terms energy: -97.190081 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -188.684822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.684822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.684822 (E_RNA) where: Base-Base interactions energy: -73.832 where: short stacking energy: -66.283 Base-Backbone interact. energy: 0.830 local terms energy: -115.683419 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -177.740315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.740315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.740315 (E_RNA) where: Base-Base interactions energy: -70.082 where: short stacking energy: -69.009 Base-Backbone interact. energy: -0.346 local terms energy: -107.312149 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -143.114404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.114404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.114404 (E_RNA) where: Base-Base interactions energy: -69.458 where: short stacking energy: -35.068 Base-Backbone interact. energy: -1.291 local terms energy: -72.366044 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: 8.997 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: 5 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -148.917731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.917731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.917731 (E_RNA) where: Base-Base interactions energy: -43.539 where: short stacking energy: -41.657 Base-Backbone interact. energy: -2.177 local terms energy: -103.202482 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -10.231 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: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -100.762535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.762535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.762535 (E_RNA) where: Base-Base interactions energy: -41.070 where: short stacking energy: -35.072 Base-Backbone interact. energy: 0.693 local terms energy: -61.611220 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -3.668 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: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -390.429683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.429683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.429683 (E_RNA) where: Base-Base interactions energy: -260.284 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.763 local terms energy: -129.670558 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -330.148115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.148115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.148115 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -112.820 Base-Backbone interact. energy: 0.845 local terms energy: -129.913718 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -270.935779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.935779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.935779 (E_RNA) where: Base-Base interactions energy: -149.455 where: short stacking energy: -73.693 Base-Backbone interact. energy: 0.428 local terms energy: -121.908361 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -179.528730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.528730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.528730 (E_RNA) where: Base-Base interactions energy: -78.949 where: short stacking energy: -61.301 Base-Backbone interact. energy: -0.482 local terms energy: -100.098343 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -19.707 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -154.080542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.080542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.080542 (E_RNA) where: Base-Base interactions energy: -61.472 where: short stacking energy: -61.472 Base-Backbone interact. energy: -0.276 local terms energy: -92.332927 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -9.180 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: 3 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -145.871193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.871193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.871193 (E_RNA) where: Base-Base interactions energy: -59.392 where: short stacking energy: -49.664 Base-Backbone interact. energy: -0.702 local terms energy: -85.777308 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -134.670935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.670935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.670935 (E_RNA) where: Base-Base interactions energy: -51.764 where: short stacking energy: -45.222 Base-Backbone interact. energy: 1.805 local terms energy: -84.712418 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: 0.200 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: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -116.883227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.883227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.883227 (E_RNA) where: Base-Base interactions energy: -42.347 where: short stacking energy: -39.049 Base-Backbone interact. energy: -0.553 local terms energy: -73.983727 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: 7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -388.617133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.617133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.617133 (E_RNA) where: Base-Base interactions energy: -257.603 where: short stacking energy: -109.516 Base-Backbone interact. energy: -1.046 local terms energy: -132.146940 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -25.605 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: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -310.018417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.018417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.018417 (E_RNA) where: Base-Base interactions energy: -175.562 where: short stacking energy: -103.015 Base-Backbone interact. energy: 0.799 local terms energy: -135.930554 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -268.910588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.910588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.910588 (E_RNA) where: Base-Base interactions energy: -163.227 where: short stacking energy: -81.482 Base-Backbone interact. energy: -0.322 local terms energy: -105.361481 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -15.521 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: 4 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -152.943792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.943792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.943792 (E_RNA) where: Base-Base interactions energy: -57.736 where: short stacking energy: -32.944 Base-Backbone interact. energy: -0.622 local terms energy: -94.858824 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -151.388526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.388526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.388526 (E_RNA) where: Base-Base interactions energy: -75.765 where: short stacking energy: -51.411 Base-Backbone interact. energy: 0.002 local terms energy: -75.626222 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -9.956 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: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -145.680459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.680459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.680459 (E_RNA) where: Base-Base interactions energy: -56.626 where: short stacking energy: -56.464 Base-Backbone interact. energy: -0.306 local terms energy: -92.750761 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -115.610955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.610955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.610955 (E_RNA) where: Base-Base interactions energy: -38.780 where: short stacking energy: -26.135 Base-Backbone interact. energy: -0.209 local terms energy: -76.621213 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: 7.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -124.677009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.677009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.677009 (E_RNA) where: Base-Base interactions energy: -44.452 where: short stacking energy: -28.897 Base-Backbone interact. energy: 1.260 local terms energy: -81.485263 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: 0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -374.142667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.142667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.142667 (E_RNA) where: Base-Base interactions energy: -238.065 where: short stacking energy: -101.814 Base-Backbone interact. energy: -1.100 local terms energy: -134.977568 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -335.118974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.118974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.118974 (E_RNA) where: Base-Base interactions energy: -201.889 where: short stacking energy: -104.240 Base-Backbone interact. energy: -0.814 local terms energy: -132.472976 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.790 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: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -227.116939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.116939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.116939 (E_RNA) where: Base-Base interactions energy: -122.633 where: short stacking energy: -62.247 Base-Backbone interact. energy: -1.658 local terms energy: -102.825653 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -151.344850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.344850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.344850 (E_RNA) where: Base-Base interactions energy: -51.268 where: short stacking energy: -33.926 Base-Backbone interact. energy: 0.875 local terms energy: -100.951885 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: 0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -132.862133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.862133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.862133 (E_RNA) where: Base-Base interactions energy: -50.582 where: short stacking energy: -44.621 Base-Backbone interact. energy: 0.212 local terms energy: -82.491914 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: 1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -161.943555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.943555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.943555 (E_RNA) where: Base-Base interactions energy: -67.984 where: short stacking energy: -47.672 Base-Backbone interact. energy: 1.164 local terms energy: -95.123273 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -130.781495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.781495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.781495 (E_RNA) where: Base-Base interactions energy: -50.137 where: short stacking energy: -39.473 Base-Backbone interact. energy: 0.174 local terms energy: -80.818735 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: 1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -122.701410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.701410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.701410 (E_RNA) where: Base-Base interactions energy: -36.869 where: short stacking energy: -32.829 Base-Backbone interact. energy: -0.457 local terms energy: -85.375481 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -4.724 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: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -348.994386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.994386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.994386 (E_RNA) where: Base-Base interactions energy: -221.587 where: short stacking energy: -108.237 Base-Backbone interact. energy: -0.304 local terms energy: -127.103573 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -376.752721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.752721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.752721 (E_RNA) where: Base-Base interactions energy: -249.574 where: short stacking energy: -98.568 Base-Backbone interact. energy: -0.099 local terms energy: -127.258985 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -245.321031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.321031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.321031 (E_RNA) where: Base-Base interactions energy: -127.670 where: short stacking energy: -67.733 Base-Backbone interact. energy: -0.657 local terms energy: -116.993812 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -12.508 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: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -158.990222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.990222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.990222 (E_RNA) where: Base-Base interactions energy: -64.576 where: short stacking energy: -58.494 Base-Backbone interact. energy: -0.268 local terms energy: -94.146697 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -190.594251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.594251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.594251 (E_RNA) where: Base-Base interactions energy: -85.837 where: short stacking energy: -65.058 Base-Backbone interact. energy: -1.091 local terms energy: -103.940509 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -111.376643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.376643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.376643 (E_RNA) where: Base-Base interactions energy: -37.722 where: short stacking energy: -32.159 Base-Backbone interact. energy: -0.665 local terms energy: -72.988856 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: 2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -131.293782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.293782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.293782 (E_RNA) where: Base-Base interactions energy: -54.363 where: short stacking energy: -47.476 Base-Backbone interact. energy: -0.245 local terms energy: -76.686235 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -113.144591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.144591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.144591 (E_RNA) where: Base-Base interactions energy: -30.210 where: short stacking energy: -24.873 Base-Backbone interact. energy: -0.421 local terms energy: -82.513600 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: 9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -358.211595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.211595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.211595 (E_RNA) where: Base-Base interactions energy: -217.656 where: short stacking energy: -119.456 Base-Backbone interact. energy: 0.056 local terms energy: -140.611247 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -366.282218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.282218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.282218 (E_RNA) where: Base-Base interactions energy: -244.266 where: short stacking energy: -104.109 Base-Backbone interact. energy: 0.002 local terms energy: -122.018320 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -22.604 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: 6 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -245.381200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.381200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.381200 (E_RNA) where: Base-Base interactions energy: -123.559 where: short stacking energy: -68.413 Base-Backbone interact. energy: -1.367 local terms energy: -120.455102 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -14.254 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: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -192.668176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.668176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.668176 (E_RNA) where: Base-Base interactions energy: -85.027 where: short stacking energy: -53.118 Base-Backbone interact. energy: -0.226 local terms energy: -107.775186 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -135.096216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.096216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.096216 (E_RNA) where: Base-Base interactions energy: -50.655 where: short stacking energy: -48.648 Base-Backbone interact. energy: -0.750 local terms energy: -83.691417 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: 7.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -141.944801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.944801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.944801 (E_RNA) where: Base-Base interactions energy: -58.283 where: short stacking energy: -44.875 Base-Backbone interact. energy: -0.391 local terms energy: -83.270560 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: 4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -152.643248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.643248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.643248 (E_RNA) where: Base-Base interactions energy: -63.747 where: short stacking energy: -38.869 Base-Backbone interact. energy: -1.009 local terms energy: -87.888101 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -0.681 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: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -111.685519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.685519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.685519 (E_RNA) where: Base-Base interactions energy: -45.315 where: short stacking energy: -37.923 Base-Backbone interact. energy: 0.021 local terms energy: -66.391221 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: 10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -380.863452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.863452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.863452 (E_RNA) where: Base-Base interactions energy: -258.403 where: short stacking energy: -110.639 Base-Backbone interact. energy: -0.642 local terms energy: -123.080611 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -22.952 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: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -348.605656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.605656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.605656 (E_RNA) where: Base-Base interactions energy: -234.063 where: short stacking energy: -115.346 Base-Backbone interact. energy: -0.020 local terms energy: -114.522678 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -214.948381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.948381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.948381 (E_RNA) where: Base-Base interactions energy: -96.593 where: short stacking energy: -66.891 Base-Backbone interact. energy: 0.005 local terms energy: -118.360788 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -219.844196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.844196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.844196 (E_RNA) where: Base-Base interactions energy: -110.513 where: short stacking energy: -69.222 Base-Backbone interact. energy: 1.262 local terms energy: -110.593092 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -149.846042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.846042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.846042 (E_RNA) where: Base-Base interactions energy: -57.064 where: short stacking energy: -47.487 Base-Backbone interact. energy: -0.292 local terms energy: -92.490084 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -130.187780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.187780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.187780 (E_RNA) where: Base-Base interactions energy: -38.976 where: short stacking energy: -29.187 Base-Backbone interact. energy: 0.462 local terms energy: -91.674259 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: 7.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -146.379483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.379483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.379483 (E_RNA) where: Base-Base interactions energy: -50.194 where: short stacking energy: -49.422 Base-Backbone interact. energy: 0.004 local terms energy: -96.451202 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -15.736 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: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -132.500886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.500886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.500886 (E_RNA) where: Base-Base interactions energy: -35.019 where: short stacking energy: -30.682 Base-Backbone interact. energy: -1.499 local terms energy: -95.982974 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.182 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: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -388.379492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.379492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.379492 (E_RNA) where: Base-Base interactions energy: -253.279 where: short stacking energy: -105.363 Base-Backbone interact. energy: -2.441 local terms energy: -132.659479 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -374.713547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.713547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.713547 (E_RNA) where: Base-Base interactions energy: -227.676 where: short stacking energy: -110.036 Base-Backbone interact. energy: -0.193 local terms energy: -146.845279 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -224.148842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.148842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.148842 (E_RNA) where: Base-Base interactions energy: -118.533 where: short stacking energy: -77.125 Base-Backbone interact. energy: -0.487 local terms energy: -105.128835 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -240.391180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.391180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.391180 (E_RNA) where: Base-Base interactions energy: -134.979 where: short stacking energy: -64.927 Base-Backbone interact. energy: -0.243 local terms energy: -105.169402 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -158.703682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.703682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.703682 (E_RNA) where: Base-Base interactions energy: -62.869 where: short stacking energy: -46.794 Base-Backbone interact. energy: 2.704 local terms energy: -98.539101 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -136.408155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.408155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.408155 (E_RNA) where: Base-Base interactions energy: -45.962 where: short stacking energy: -44.613 Base-Backbone interact. energy: 0.597 local terms energy: -91.323159 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -7.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -118.498391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.498391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.498391 (E_RNA) where: Base-Base interactions energy: -44.665 where: short stacking energy: -30.456 Base-Backbone interact. energy: -0.920 local terms energy: -72.913675 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -2.089 tors. eta vs tors. theta energy: 10.295 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: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -112.282336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.282336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.282336 (E_RNA) where: Base-Base interactions energy: -35.322 where: short stacking energy: -31.673 Base-Backbone interact. energy: -0.625 local terms energy: -76.335395 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: 3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -378.558472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.558472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.558472 (E_RNA) where: Base-Base interactions energy: -244.701 where: short stacking energy: -107.923 Base-Backbone interact. energy: -2.655 local terms energy: -131.202319 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -26.016 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: 8 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -352.960919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.960919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.960919 (E_RNA) where: Base-Base interactions energy: -230.632 where: short stacking energy: -107.593 Base-Backbone interact. energy: -0.290 local terms energy: -122.038961 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -19.517 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: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -239.692732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.692732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.692732 (E_RNA) where: Base-Base interactions energy: -144.693 where: short stacking energy: -62.369 Base-Backbone interact. energy: 0.912 local terms energy: -95.911441 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -217.362175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.362175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.362175 (E_RNA) where: Base-Base interactions energy: -114.756 where: short stacking energy: -66.917 Base-Backbone interact. energy: -0.466 local terms energy: -103.200271 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -10.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -141.442098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.442098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.442098 (E_RNA) where: Base-Base interactions energy: -48.494 where: short stacking energy: -34.964 Base-Backbone interact. energy: 1.367 local terms energy: -94.314706 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -9.783 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -148.862595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.862595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.862595 (E_RNA) where: Base-Base interactions energy: -63.518 where: short stacking energy: -57.445 Base-Backbone interact. energy: -0.333 local terms energy: -89.748962 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.737 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -156.320312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.320312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.320312 (E_RNA) where: Base-Base interactions energy: -55.744 where: short stacking energy: -48.705 Base-Backbone interact. energy: -0.351 local terms energy: -100.225717 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -114.085544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.085544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.085544 (E_RNA) where: Base-Base interactions energy: -41.991 where: short stacking energy: -28.614 Base-Backbone interact. energy: -0.017 local terms energy: -72.213264 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: 9.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -387.447231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.447231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.447231 (E_RNA) where: Base-Base interactions energy: -259.926 where: short stacking energy: -114.303 Base-Backbone interact. energy: -0.300 local terms energy: -127.220680 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -367.897653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.897653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.897653 (E_RNA) where: Base-Base interactions energy: -235.489 where: short stacking energy: -111.828 Base-Backbone interact. energy: -0.221 local terms energy: -132.186955 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -238.389156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.389156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.389156 (E_RNA) where: Base-Base interactions energy: -145.403 where: short stacking energy: -68.152 Base-Backbone interact. energy: 1.320 local terms energy: -94.306602 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -208.107349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.107349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.107349 (E_RNA) where: Base-Base interactions energy: -98.783 where: short stacking energy: -74.006 Base-Backbone interact. energy: 0.688 local terms energy: -110.012508 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -11.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -156.885917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.885917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.885917 (E_RNA) where: Base-Base interactions energy: -80.995 where: short stacking energy: -47.557 Base-Backbone interact. energy: 0.064 local terms energy: -76.137344 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -13.867 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: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -133.117223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.117223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.117223 (E_RNA) where: Base-Base interactions energy: -55.394 where: short stacking energy: -41.098 Base-Backbone interact. energy: 0.021 local terms energy: -77.744369 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: 8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -134.243985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.243985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.243985 (E_RNA) where: Base-Base interactions energy: -32.850 where: short stacking energy: -27.460 Base-Backbone interact. energy: -0.395 local terms energy: -100.999556 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -18.130 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -130.313026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.313026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.313026 (E_RNA) where: Base-Base interactions energy: -49.235 where: short stacking energy: -43.417 Base-Backbone interact. energy: -0.309 local terms energy: -80.768882 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: 1.552 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: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -403.745019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.745019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.745019 (E_RNA) where: Base-Base interactions energy: -272.781 where: short stacking energy: -119.447 Base-Backbone interact. energy: -0.013 local terms energy: -131.072804 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -365.942746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.942746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.942746 (E_RNA) where: Base-Base interactions energy: -231.602 where: short stacking energy: -115.470 Base-Backbone interact. energy: -0.218 local terms energy: -134.122309 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -235.135134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.135134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.135134 (E_RNA) where: Base-Base interactions energy: -117.646 where: short stacking energy: -77.495 Base-Backbone interact. energy: -0.241 local terms energy: -117.247279 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -13.448 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: 6 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -232.595645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.595645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.595645 (E_RNA) where: Base-Base interactions energy: -124.118 where: short stacking energy: -61.222 Base-Backbone interact. energy: -0.478 local terms energy: -107.999467 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -182.060235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.060235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.060235 (E_RNA) where: Base-Base interactions energy: -74.827 where: short stacking energy: -61.703 Base-Backbone interact. energy: -0.313 local terms energy: -106.920410 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -14.629 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: 4 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -149.978090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.978090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.978090 (E_RNA) where: Base-Base interactions energy: -57.434 where: short stacking energy: -41.208 Base-Backbone interact. energy: -1.047 local terms energy: -91.496563 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -124.061832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.061832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.061832 (E_RNA) where: Base-Base interactions energy: -31.497 where: short stacking energy: -22.815 Base-Backbone interact. energy: 0.013 local terms energy: -92.577814 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: 4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -110.771968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.771968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.771968 (E_RNA) where: Base-Base interactions energy: -37.419 where: short stacking energy: -33.011 Base-Backbone interact. energy: 0.090 local terms energy: -73.719389 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: 12.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -406.067116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.067116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.067116 (E_RNA) where: Base-Base interactions energy: -275.636 where: short stacking energy: -111.631 Base-Backbone interact. energy: -1.621 local terms energy: -129.872255 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -17.106 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: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -361.514599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.514599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.514599 (E_RNA) where: Base-Base interactions energy: -230.570 where: short stacking energy: -100.279 Base-Backbone interact. energy: -0.265 local terms energy: -130.678954 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -219.984919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.984919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.984919 (E_RNA) where: Base-Base interactions energy: -110.340 where: short stacking energy: -66.080 Base-Backbone interact. energy: -0.140 local terms energy: -109.504563 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -14.185 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: 6 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -226.977639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.977639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.977639 (E_RNA) where: Base-Base interactions energy: -123.716 where: short stacking energy: -53.108 Base-Backbone interact. energy: -1.604 local terms energy: -101.657987 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -187.274564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.274564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.274564 (E_RNA) where: Base-Base interactions energy: -85.615 where: short stacking energy: -72.910 Base-Backbone interact. energy: 1.210 local terms energy: -102.869487 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -14.241 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: 4 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -158.303927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.303927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.303927 (E_RNA) where: Base-Base interactions energy: -65.571 where: short stacking energy: -62.114 Base-Backbone interact. energy: -0.103 local terms energy: -92.630752 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -6.211 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: 3 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -135.086469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.086469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.086469 (E_RNA) where: Base-Base interactions energy: -47.913 where: short stacking energy: -36.469 Base-Backbone interact. energy: -1.124 local terms energy: -86.049117 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -112.502934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.502934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.502934 (E_RNA) where: Base-Base interactions energy: -35.199 where: short stacking energy: -21.492 Base-Backbone interact. energy: 0.651 local terms energy: -78.646455 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: 12.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -403.861143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.861143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.861143 (E_RNA) where: Base-Base interactions energy: -270.883 where: short stacking energy: -120.001 Base-Backbone interact. energy: -0.803 local terms energy: -132.276094 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -376.737937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.737937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.737937 (E_RNA) where: Base-Base interactions energy: -240.309 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.050 local terms energy: -138.687030 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -254.205673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.205673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.205673 (E_RNA) where: Base-Base interactions energy: -133.061 where: short stacking energy: -81.711 Base-Backbone interact. energy: -0.418 local terms energy: -120.726769 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -12.120 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: 6 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -226.216220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.216220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.216220 (E_RNA) where: Base-Base interactions energy: -125.758 where: short stacking energy: -55.341 Base-Backbone interact. energy: -2.112 local terms energy: -98.346699 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -151.889025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.889025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.889025 (E_RNA) where: Base-Base interactions energy: -66.450 where: short stacking energy: -52.052 Base-Backbone interact. energy: -0.465 local terms energy: -85.872290 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: 2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -144.997027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.997027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.997027 (E_RNA) where: Base-Base interactions energy: -40.080 where: short stacking energy: -30.742 Base-Backbone interact. energy: -0.588 local terms energy: -104.727180 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -140.347956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.347956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.347956 (E_RNA) where: Base-Base interactions energy: -48.129 where: short stacking energy: -34.927 Base-Backbone interact. energy: -0.375 local terms energy: -92.045221 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: 2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -118.367122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.367122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.367122 (E_RNA) where: Base-Base interactions energy: -38.926 where: short stacking energy: -35.969 Base-Backbone interact. energy: -0.578 local terms energy: -78.863332 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: 1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -399.052235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.052235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.052235 (E_RNA) where: Base-Base interactions energy: -257.688 where: short stacking energy: -104.846 Base-Backbone interact. energy: -0.050 local terms energy: -141.976520 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -380.294975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.294975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.294975 (E_RNA) where: Base-Base interactions energy: -246.293 where: short stacking energy: -111.106 Base-Backbone interact. energy: 1.972 local terms energy: -135.973662 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -29.422 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: 57 Temperature: 1.028571 Total energy: -254.200864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.200864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.200864 (E_RNA) where: Base-Base interactions energy: -134.916 where: short stacking energy: -87.822 Base-Backbone interact. energy: -0.161 local terms energy: -119.124059 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -226.454990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.454990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.454990 (E_RNA) where: Base-Base interactions energy: -130.062 where: short stacking energy: -51.512 Base-Backbone interact. energy: -1.081 local terms energy: -95.311358 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.605 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: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -172.152450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.152450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.152450 (E_RNA) where: Base-Base interactions energy: -74.794 where: short stacking energy: -61.443 Base-Backbone interact. energy: -0.189 local terms energy: -97.169426 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -3.778 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: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -176.608258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.608258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.608258 (E_RNA) where: Base-Base interactions energy: -88.617 where: short stacking energy: -79.562 Base-Backbone interact. energy: -0.431 local terms energy: -87.559988 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -129.061618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.061618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.061618 (E_RNA) where: Base-Base interactions energy: -45.155 where: short stacking energy: -38.636 Base-Backbone interact. energy: -0.882 local terms energy: -83.023786 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -118.297190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.297190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.297190 (E_RNA) where: Base-Base interactions energy: -48.985 where: short stacking energy: -31.470 Base-Backbone interact. energy: -0.316 local terms energy: -68.996656 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -3.975 tors. eta vs tors. theta energy: 5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -391.567793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.567793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.567793 (E_RNA) where: Base-Base interactions energy: -258.408 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.464 local terms energy: -132.696096 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -368.611163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.611163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.611163 (E_RNA) where: Base-Base interactions energy: -243.367 where: short stacking energy: -109.652 Base-Backbone interact. energy: -0.528 local terms energy: -124.716102 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -245.523496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.523496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.523496 (E_RNA) where: Base-Base interactions energy: -141.915 where: short stacking energy: -65.560 Base-Backbone interact. energy: -0.418 local terms energy: -103.190002 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.774 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -246.959823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.959823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.959823 (E_RNA) where: Base-Base interactions energy: -137.141 where: short stacking energy: -77.311 Base-Backbone interact. energy: 0.857 local terms energy: -110.675441 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -164.083774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.083774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.083774 (E_RNA) where: Base-Base interactions energy: -75.641 where: short stacking energy: -43.984 Base-Backbone interact. energy: -0.744 local terms energy: -87.698483 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -9.836 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -125.048266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.048266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.048266 (E_RNA) where: Base-Base interactions energy: -47.373 where: short stacking energy: -21.773 Base-Backbone interact. energy: 0.704 local terms energy: -78.379034 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: 10.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -118.528283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.528283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.528283 (E_RNA) where: Base-Base interactions energy: -32.488 where: short stacking energy: -32.488 Base-Backbone interact. energy: 1.348 local terms energy: -87.388140 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: 4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -124.870425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.870425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.870425 (E_RNA) where: Base-Base interactions energy: -36.100 where: short stacking energy: -33.720 Base-Backbone interact. energy: -0.248 local terms energy: -88.521870 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: 10.050 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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -398.170650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.170650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.170650 (E_RNA) where: Base-Base interactions energy: -264.974 where: short stacking energy: -114.277 Base-Backbone interact. energy: -0.283 local terms energy: -132.913770 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -366.091849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.091849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.091849 (E_RNA) where: Base-Base interactions energy: -227.907 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.827 local terms energy: -137.357312 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -242.710787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.710787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.710787 (E_RNA) where: Base-Base interactions energy: -127.755 where: short stacking energy: -73.082 Base-Backbone interact. energy: -0.201 local terms energy: -114.753925 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -230.367372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.367372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.367372 (E_RNA) where: Base-Base interactions energy: -114.202 where: short stacking energy: -73.242 Base-Backbone interact. energy: -0.289 local terms energy: -120.084576 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -154.873484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.873484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.873484 (E_RNA) where: Base-Base interactions energy: -55.204 where: short stacking energy: -39.561 Base-Backbone interact. energy: -0.618 local terms energy: -99.248070 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -17.571 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: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -141.288052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.288052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.288052 (E_RNA) where: Base-Base interactions energy: -58.350 where: short stacking energy: -35.856 Base-Backbone interact. energy: 0.324 local terms energy: -83.262182 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -148.310381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.310381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.310381 (E_RNA) where: Base-Base interactions energy: -60.532 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.185 local terms energy: -87.593498 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -105.499784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.499784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.499784 (E_RNA) where: Base-Base interactions energy: -30.141 where: short stacking energy: -23.207 Base-Backbone interact. energy: -1.257 local terms energy: -74.101926 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: 10.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -401.847215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.847215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.847215 (E_RNA) where: Base-Base interactions energy: -262.697 where: short stacking energy: -117.524 Base-Backbone interact. energy: -0.702 local terms energy: -138.745363 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -347.313034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.313034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.313034 (E_RNA) where: Base-Base interactions energy: -205.936 where: short stacking energy: -93.318 Base-Backbone interact. energy: -0.276 local terms energy: -141.102003 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -254.623283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.623283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.623283 (E_RNA) where: Base-Base interactions energy: -139.768 where: short stacking energy: -73.842 Base-Backbone interact. energy: -0.896 local terms energy: -113.959034 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -9.344 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: 2 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -222.780859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.780859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.780859 (E_RNA) where: Base-Base interactions energy: -119.489 where: short stacking energy: -72.633 Base-Backbone interact. energy: -0.373 local terms energy: -102.918774 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -10.279 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: 5 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -163.811558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.811558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.811558 (E_RNA) where: Base-Base interactions energy: -75.249 where: short stacking energy: -44.924 Base-Backbone interact. energy: -1.237 local terms energy: -87.325682 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: 7.497 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: 4 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -163.934430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.934430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.934430 (E_RNA) where: Base-Base interactions energy: -67.257 where: short stacking energy: -57.808 Base-Backbone interact. energy: -0.179 local terms energy: -96.498852 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -137.480336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.480336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.480336 (E_RNA) where: Base-Base interactions energy: -45.231 where: short stacking energy: -38.897 Base-Backbone interact. energy: 0.448 local terms energy: -92.697188 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -122.347706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.347706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.347706 (E_RNA) where: Base-Base interactions energy: -41.616 where: short stacking energy: -29.754 Base-Backbone interact. energy: 0.527 local terms energy: -81.259015 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -11.444 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: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -389.175458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.175458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.175458 (E_RNA) where: Base-Base interactions energy: -255.574 where: short stacking energy: -105.015 Base-Backbone interact. energy: -0.788 local terms energy: -132.813566 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -372.179277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.179277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.179277 (E_RNA) where: Base-Base interactions energy: -241.821 where: short stacking energy: -110.966 Base-Backbone interact. energy: -0.328 local terms energy: -130.030562 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -25.232 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: 6 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -262.840839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.840839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.840839 (E_RNA) where: Base-Base interactions energy: -156.250 where: short stacking energy: -63.855 Base-Backbone interact. energy: -0.267 local terms energy: -106.324489 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -235.446200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.446200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.446200 (E_RNA) where: Base-Base interactions energy: -120.418 where: short stacking energy: -66.770 Base-Backbone interact. energy: -0.681 local terms energy: -116.620221 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -158.714435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.714435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.714435 (E_RNA) where: Base-Base interactions energy: -66.812 where: short stacking energy: -44.572 Base-Backbone interact. energy: -0.378 local terms energy: -91.524995 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -159.173663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.173663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.173663 (E_RNA) where: Base-Base interactions energy: -69.638 where: short stacking energy: -48.265 Base-Backbone interact. energy: -0.197 local terms energy: -89.337856 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: 2.506 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: 7 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -108.788904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.788904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.788904 (E_RNA) where: Base-Base interactions energy: -36.738 where: short stacking energy: -33.671 Base-Backbone interact. energy: 3.042 local terms energy: -75.470031 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: 5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -117.461422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.461422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.461422 (E_RNA) where: Base-Base interactions energy: -36.843 where: short stacking energy: -34.147 Base-Backbone interact. energy: 0.354 local terms energy: -80.972895 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: 4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -398.634911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.634911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.634911 (E_RNA) where: Base-Base interactions energy: -257.931 where: short stacking energy: -102.122 Base-Backbone interact. energy: -1.145 local terms energy: -139.559608 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -374.974218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.974218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.974218 (E_RNA) where: Base-Base interactions energy: -242.260 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.159 local terms energy: -132.554435 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -254.923995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.923995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.923995 (E_RNA) where: Base-Base interactions energy: -159.173 where: short stacking energy: -67.259 Base-Backbone interact. energy: -1.357 local terms energy: -94.393831 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -5.393 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: 2 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -230.138989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.138989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.138989 (E_RNA) where: Base-Base interactions energy: -121.813 where: short stacking energy: -62.727 Base-Backbone interact. energy: 1.359 local terms energy: -109.684370 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -15.575 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: 5 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -146.299792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.299792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.299792 (E_RNA) where: Base-Base interactions energy: -56.698 where: short stacking energy: -39.002 Base-Backbone interact. energy: -0.496 local terms energy: -92.171993 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: 12.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -168.848853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.848853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.848853 (E_RNA) where: Base-Base interactions energy: -65.306 where: short stacking energy: -50.182 Base-Backbone interact. energy: 0.203 local terms energy: -104.221275 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -139.025140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.025140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.025140 (E_RNA) where: Base-Base interactions energy: -57.479 where: short stacking energy: -33.192 Base-Backbone interact. energy: -0.440 local terms energy: -81.105881 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: 0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -129.902935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.902935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.902935 (E_RNA) where: Base-Base interactions energy: -42.426 where: short stacking energy: -41.391 Base-Backbone interact. energy: -0.653 local terms energy: -86.824110 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: 4.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -415.478768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.478768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.478768 (E_RNA) where: Base-Base interactions energy: -262.921 where: short stacking energy: -116.992 Base-Backbone interact. energy: -0.675 local terms energy: -151.883388 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -352.349766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.349766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.349766 (E_RNA) where: Base-Base interactions energy: -219.075 where: short stacking energy: -100.748 Base-Backbone interact. energy: 0.258 local terms energy: -133.533021 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -20.390 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: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -256.055133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.055133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.055133 (E_RNA) where: Base-Base interactions energy: -151.950 where: short stacking energy: -71.720 Base-Backbone interact. energy: -0.877 local terms energy: -103.227644 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -10.238 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: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -246.859969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.859969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.859969 (E_RNA) where: Base-Base interactions energy: -139.643 where: short stacking energy: -77.632 Base-Backbone interact. energy: -0.482 local terms energy: -106.734541 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -138.751392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.751392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.751392 (E_RNA) where: Base-Base interactions energy: -53.632 where: short stacking energy: -16.294 Base-Backbone interact. energy: -0.733 local terms energy: -84.386377 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: 10.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -165.454974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.454974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.454974 (E_RNA) where: Base-Base interactions energy: -62.050 where: short stacking energy: -45.154 Base-Backbone interact. energy: -1.577 local terms energy: -101.828114 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -7.580 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: 3 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -139.702230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.702230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.702230 (E_RNA) where: Base-Base interactions energy: -58.662 where: short stacking energy: -42.334 Base-Backbone interact. energy: -1.117 local terms energy: -79.922708 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -92.559773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.559773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.559773 (E_RNA) where: Base-Base interactions energy: -19.233 where: short stacking energy: -11.429 Base-Backbone interact. energy: -0.697 local terms energy: -72.630361 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: 15.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -427.405644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.405644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.405644 (E_RNA) where: Base-Base interactions energy: -298.383 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.535 local terms energy: -128.487511 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -28.365 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: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -340.331615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.331615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.331615 (E_RNA) where: Base-Base interactions energy: -227.094 where: short stacking energy: -103.739 Base-Backbone interact. energy: -0.110 local terms energy: -113.127139 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -13.431 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: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -261.883631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.883631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.883631 (E_RNA) where: Base-Base interactions energy: -157.946 where: short stacking energy: -77.840 Base-Backbone interact. energy: -1.270 local terms energy: -102.667464 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -16.348 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: 2 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -279.291877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.291877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.291877 (E_RNA) where: Base-Base interactions energy: -168.359 where: short stacking energy: -104.990 Base-Backbone interact. energy: -0.053 local terms energy: -110.879851 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -177.320319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.320319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.320319 (E_RNA) where: Base-Base interactions energy: -82.429 where: short stacking energy: -58.305 Base-Backbone interact. energy: -0.924 local terms energy: -93.967693 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -8.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -145.090494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.090494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.090494 (E_RNA) where: Base-Base interactions energy: -52.599 where: short stacking energy: -32.890 Base-Backbone interact. energy: -1.453 local terms energy: -91.038635 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -19.424 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: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -112.970037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.970037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.970037 (E_RNA) where: Base-Base interactions energy: -32.634 where: short stacking energy: -28.291 Base-Backbone interact. energy: 0.004 local terms energy: -80.339301 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: 7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -121.516732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.516732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.516732 (E_RNA) where: Base-Base interactions energy: -24.104 where: short stacking energy: -23.377 Base-Backbone interact. energy: 0.536 local terms energy: -97.947831 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: 1.957 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: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -435.236230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.236230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.236230 (E_RNA) where: Base-Base interactions energy: -303.809 where: short stacking energy: -119.061 Base-Backbone interact. energy: -0.128 local terms energy: -131.299717 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -16.677 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -353.222357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.222357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.222357 (E_RNA) where: Base-Base interactions energy: -224.430 where: short stacking energy: -106.470 Base-Backbone interact. energy: -0.763 local terms energy: -128.029124 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -271.322550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.322550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.322550 (E_RNA) where: Base-Base interactions energy: -145.361 where: short stacking energy: -66.820 Base-Backbone interact. energy: -1.502 local terms energy: -124.460074 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -21.713 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -256.707282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.707282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.707282 (E_RNA) where: Base-Base interactions energy: -136.303 where: short stacking energy: -76.992 Base-Backbone interact. energy: 0.410 local terms energy: -120.813537 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -168.676502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.676502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.676502 (E_RNA) where: Base-Base interactions energy: -67.592 where: short stacking energy: -44.013 Base-Backbone interact. energy: 0.115 local terms energy: -101.199688 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: 2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -139.584407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.584407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.584407 (E_RNA) where: Base-Base interactions energy: -51.939 where: short stacking energy: -41.705 Base-Backbone interact. energy: -1.114 local terms energy: -86.531306 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -129.580829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.580829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.580829 (E_RNA) where: Base-Base interactions energy: -52.607 where: short stacking energy: -42.429 Base-Backbone interact. energy: 0.443 local terms energy: -77.416797 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -6.653 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -127.424700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.424700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.424700 (E_RNA) where: Base-Base interactions energy: -51.739 where: short stacking energy: -48.433 Base-Backbone interact. energy: 2.111 local terms energy: -77.796264 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -2.300 tors. eta vs tors. theta energy: -0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -441.747365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.747365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.747365 (E_RNA) where: Base-Base interactions energy: -291.918 where: short stacking energy: -125.379 Base-Backbone interact. energy: -0.513 local terms energy: -149.316464 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -341.826175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.826175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.826175 (E_RNA) where: Base-Base interactions energy: -211.112 where: short stacking energy: -100.889 Base-Backbone interact. energy: -0.188 local terms energy: -131.338424 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -253.701011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.701011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.701011 (E_RNA) where: Base-Base interactions energy: -137.393 where: short stacking energy: -72.023 Base-Backbone interact. energy: -0.161 local terms energy: -116.147003 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -19.756 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: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -226.098379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.098379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.098379 (E_RNA) where: Base-Base interactions energy: -122.085 where: short stacking energy: -73.318 Base-Backbone interact. energy: -1.186 local terms energy: -102.827285 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -142.265583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.265583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.265583 (E_RNA) where: Base-Base interactions energy: -51.520 where: short stacking energy: -33.569 Base-Backbone interact. energy: -0.539 local terms energy: -90.206671 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: 3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -149.056731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.056731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.056731 (E_RNA) where: Base-Base interactions energy: -59.970 where: short stacking energy: -46.423 Base-Backbone interact. energy: 1.499 local terms energy: -91.463267 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -138.138516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.138516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.138516 (E_RNA) where: Base-Base interactions energy: -49.533 where: short stacking energy: -40.092 Base-Backbone interact. energy: -1.857 local terms energy: -86.747925 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: 7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -115.788408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.788408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.788408 (E_RNA) where: Base-Base interactions energy: -45.709 where: short stacking energy: -35.641 Base-Backbone interact. energy: 0.692 local terms energy: -70.771733 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: 1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -443.891490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.891490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.891490 (E_RNA) where: Base-Base interactions energy: -303.680 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.775 local terms energy: -139.435834 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -27.952 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: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -337.479338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.479338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.479338 (E_RNA) where: Base-Base interactions energy: -207.268 where: short stacking energy: -103.299 Base-Backbone interact. energy: -1.022 local terms energy: -129.189492 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -279.274704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.274704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.274704 (E_RNA) where: Base-Base interactions energy: -165.525 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.220 local terms energy: -113.696509 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -197.999296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.999296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.999296 (E_RNA) where: Base-Base interactions energy: -87.098 where: short stacking energy: -59.170 Base-Backbone interact. energy: -0.162 local terms energy: -110.739293 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -177.619637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.619637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.619637 (E_RNA) where: Base-Base interactions energy: -87.889 where: short stacking energy: -47.747 Base-Backbone interact. energy: -0.739 local terms energy: -88.991427 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -13.641 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -166.576168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.576168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.576168 (E_RNA) where: Base-Base interactions energy: -67.934 where: short stacking energy: -52.947 Base-Backbone interact. energy: 0.162 local terms energy: -100.271585 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -132.538770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.538770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.538770 (E_RNA) where: Base-Base interactions energy: -49.640 where: short stacking energy: -45.982 Base-Backbone interact. energy: 0.245 local terms energy: -83.144425 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -11.517 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: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -127.218698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.218698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.218698 (E_RNA) where: Base-Base interactions energy: -47.163 where: short stacking energy: -36.602 Base-Backbone interact. energy: -1.385 local terms energy: -78.670688 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -427.384148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.384148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.384148 (E_RNA) where: Base-Base interactions energy: -302.500 where: short stacking energy: -120.056 Base-Backbone interact. energy: -0.785 local terms energy: -124.348515 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -348.724043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.724043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.724043 (E_RNA) where: Base-Base interactions energy: -223.053 where: short stacking energy: -113.697 Base-Backbone interact. energy: -0.377 local terms energy: -125.495981 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -287.123100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.123100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.123100 (E_RNA) where: Base-Base interactions energy: -166.622 where: short stacking energy: -84.834 Base-Backbone interact. energy: 0.694 local terms energy: -121.195083 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -18.323 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: 7 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -203.567756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.567756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.567756 (E_RNA) where: Base-Base interactions energy: -95.754 where: short stacking energy: -73.625 Base-Backbone interact. energy: -0.191 local terms energy: -107.622927 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -16.766 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: 6 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -186.172075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.172075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.172075 (E_RNA) where: Base-Base interactions energy: -91.798 where: short stacking energy: -44.953 Base-Backbone interact. energy: 1.910 local terms energy: -96.284136 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -7.640 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: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -146.079396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.079396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.079396 (E_RNA) where: Base-Base interactions energy: -43.577 where: short stacking energy: -36.535 Base-Backbone interact. energy: -1.031 local terms energy: -101.471799 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -130.409253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.409253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.409253 (E_RNA) where: Base-Base interactions energy: -45.582 where: short stacking energy: -39.601 Base-Backbone interact. energy: -0.334 local terms energy: -84.493818 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: 3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -104.182405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.182405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.182405 (E_RNA) where: Base-Base interactions energy: -33.077 where: short stacking energy: -16.107 Base-Backbone interact. energy: -1.793 local terms energy: -69.312655 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: 14.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -419.037423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.037423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.037423 (E_RNA) where: Base-Base interactions energy: -290.887 where: short stacking energy: -128.152 Base-Backbone interact. energy: -0.696 local terms energy: -127.454928 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -30.770 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: 8 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -360.579041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.579041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.579041 (E_RNA) where: Base-Base interactions energy: -233.931 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.507 local terms energy: -126.141387 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -20.116 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: 69 Temperature: 1.028571 Total energy: -293.729987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.729987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.729987 (E_RNA) where: Base-Base interactions energy: -179.834 where: short stacking energy: -86.930 Base-Backbone interact. energy: 1.680 local terms energy: -115.576064 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -205.707619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.707619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.707619 (E_RNA) where: Base-Base interactions energy: -83.572 where: short stacking energy: -66.006 Base-Backbone interact. energy: -0.273 local terms energy: -121.861869 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -165.253403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.253403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.253403 (E_RNA) where: Base-Base interactions energy: -77.926 where: short stacking energy: -53.954 Base-Backbone interact. energy: -0.119 local terms energy: -87.208467 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: 4.751 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: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -146.267247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.267247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.267247 (E_RNA) where: Base-Base interactions energy: -45.760 where: short stacking energy: -31.048 Base-Backbone interact. energy: 0.750 local terms energy: -101.257028 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -136.974481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.974481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.974481 (E_RNA) where: Base-Base interactions energy: -54.642 where: short stacking energy: -31.493 Base-Backbone interact. energy: -0.373 local terms energy: -81.959475 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: 2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -111.947189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.947189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.947189 (E_RNA) where: Base-Base interactions energy: -38.383 where: short stacking energy: -28.820 Base-Backbone interact. energy: 2.245 local terms energy: -75.809754 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: 13.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -404.992507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.992507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.992507 (E_RNA) where: Base-Base interactions energy: -268.019 where: short stacking energy: -110.641 Base-Backbone interact. energy: -0.057 local terms energy: -136.916159 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -31.082 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: 8 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -364.225714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.225714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.225714 (E_RNA) where: Base-Base interactions energy: -239.433 where: short stacking energy: -93.695 Base-Backbone interact. energy: 0.910 local terms energy: -125.702939 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -17.523 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: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -302.147549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.147549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.147549 (E_RNA) where: Base-Base interactions energy: -179.687 where: short stacking energy: -94.092 Base-Backbone interact. energy: -0.801 local terms energy: -121.858558 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -194.352707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.352707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.352707 (E_RNA) where: Base-Base interactions energy: -91.938 where: short stacking energy: -82.040 Base-Backbone interact. energy: -0.112 local terms energy: -102.303356 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -171.871984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.871984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.871984 (E_RNA) where: Base-Base interactions energy: -80.494 where: short stacking energy: -49.581 Base-Backbone interact. energy: -0.861 local terms energy: -90.516472 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -137.711621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.711621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.711621 (E_RNA) where: Base-Base interactions energy: -46.249 where: short stacking energy: -39.792 Base-Backbone interact. energy: 2.127 local terms energy: -93.589349 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -119.559587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.559587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.559587 (E_RNA) where: Base-Base interactions energy: -29.855 where: short stacking energy: -19.712 Base-Backbone interact. energy: -1.014 local terms energy: -88.690793 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: 8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -145.917448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.917448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.917448 (E_RNA) where: Base-Base interactions energy: -52.227 where: short stacking energy: -44.898 Base-Backbone interact. energy: 1.814 local terms energy: -95.503577 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -406.572510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.572510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.572510 (E_RNA) where: Base-Base interactions energy: -271.559 where: short stacking energy: -106.603 Base-Backbone interact. energy: 0.368 local terms energy: -135.381038 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -364.192838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.192838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.192838 (E_RNA) where: Base-Base interactions energy: -230.277 where: short stacking energy: -109.360 Base-Backbone interact. energy: -0.266 local terms energy: -133.649837 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -23.340 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: 2 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -289.822999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.822999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.822999 (E_RNA) where: Base-Base interactions energy: -160.818 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.439 local terms energy: -128.566496 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -25.096 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: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -202.956422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.956422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.956422 (E_RNA) where: Base-Base interactions energy: -96.891 where: short stacking energy: -49.491 Base-Backbone interact. energy: -1.040 local terms energy: -105.026165 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -2.055 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: 6 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -159.723143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.723143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.723143 (E_RNA) where: Base-Base interactions energy: -53.010 where: short stacking energy: -45.454 Base-Backbone interact. energy: -0.508 local terms energy: -106.205062 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -20.434 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -152.005332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.005332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.005332 (E_RNA) where: Base-Base interactions energy: -52.491 where: short stacking energy: -51.958 Base-Backbone interact. energy: -0.789 local terms energy: -98.725202 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -122.996132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.996132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.996132 (E_RNA) where: Base-Base interactions energy: -36.426 where: short stacking energy: -33.175 Base-Backbone interact. energy: -0.249 local terms energy: -86.321126 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: 8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -132.256044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.256044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.256044 (E_RNA) where: Base-Base interactions energy: -39.385 where: short stacking energy: -33.391 Base-Backbone interact. energy: -0.486 local terms energy: -92.385131 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -423.137807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.137807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.137807 (E_RNA) where: Base-Base interactions energy: -286.689 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.346 local terms energy: -136.102101 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -364.842792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.842792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.842792 (E_RNA) where: Base-Base interactions energy: -232.216 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.420 local terms energy: -132.228743 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.986 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: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -304.759035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.759035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.759035 (E_RNA) where: Base-Base interactions energy: -169.038 where: short stacking energy: -92.593 Base-Backbone interact. energy: -0.272 local terms energy: -135.448757 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -178.847544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.847544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.847544 (E_RNA) where: Base-Base interactions energy: -96.358 where: short stacking energy: -50.309 Base-Backbone interact. energy: -0.016 local terms energy: -82.473911 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -151.991030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.991030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.991030 (E_RNA) where: Base-Base interactions energy: -66.373 where: short stacking energy: -40.593 Base-Backbone interact. energy: -0.383 local terms energy: -85.235450 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: 3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -153.635874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.635874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.635874 (E_RNA) where: Base-Base interactions energy: -57.347 where: short stacking energy: -52.347 Base-Backbone interact. energy: 0.530 local terms energy: -96.818815 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -137.287708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.287708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.287708 (E_RNA) where: Base-Base interactions energy: -38.543 where: short stacking energy: -30.628 Base-Backbone interact. energy: 0.233 local terms energy: -98.977683 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: 3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -111.839247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.839247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.839247 (E_RNA) where: Base-Base interactions energy: -34.371 where: short stacking energy: -27.450 Base-Backbone interact. energy: 2.943 local terms energy: -80.410983 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: 7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -426.405313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.405313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.405313 (E_RNA) where: Base-Base interactions energy: -284.383 where: short stacking energy: -108.704 Base-Backbone interact. energy: -0.283 local terms energy: -142.715936 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -364.007375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.007375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.007375 (E_RNA) where: Base-Base interactions energy: -232.245 where: short stacking energy: -107.700 Base-Backbone interact. energy: -0.223 local terms energy: -131.539746 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -275.964893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.964893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.964893 (E_RNA) where: Base-Base interactions energy: -161.229 where: short stacking energy: -90.324 Base-Backbone interact. energy: -0.269 local terms energy: -114.467162 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -194.303535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.303535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.303535 (E_RNA) where: Base-Base interactions energy: -98.018 where: short stacking energy: -50.780 Base-Backbone interact. energy: -0.639 local terms energy: -95.646155 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: 1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -165.303379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.303379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.303379 (E_RNA) where: Base-Base interactions energy: -65.546 where: short stacking energy: -41.919 Base-Backbone interact. energy: -0.458 local terms energy: -99.299946 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -154.177320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.177320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.177320 (E_RNA) where: Base-Base interactions energy: -64.840 where: short stacking energy: -50.368 Base-Backbone interact. energy: -0.488 local terms energy: -88.881384 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: 0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -138.072372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.072372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.072372 (E_RNA) where: Base-Base interactions energy: -44.546 where: short stacking energy: -38.587 Base-Backbone interact. energy: 1.480 local terms energy: -95.005756 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: 3.787 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: 73 Temperature: 1.350000 Total energy: -144.390498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.390498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.390498 (E_RNA) where: Base-Base interactions energy: -51.416 where: short stacking energy: -41.071 Base-Backbone interact. energy: 0.585 local terms energy: -93.560225 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -2.842 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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -426.395131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.395131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.395131 (E_RNA) where: Base-Base interactions energy: -287.390 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.140 local terms energy: -140.315658 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -354.865496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.865496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.865496 (E_RNA) where: Base-Base interactions energy: -223.953 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.161 local terms energy: -130.751197 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -280.078729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.078729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.078729 (E_RNA) where: Base-Base interactions energy: -163.810 where: short stacking energy: -84.443 Base-Backbone interact. energy: -0.272 local terms energy: -115.996617 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -17.581 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: 7 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -215.488618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.488618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.488618 (E_RNA) where: Base-Base interactions energy: -100.673 where: short stacking energy: -55.859 Base-Backbone interact. energy: -0.573 local terms energy: -114.243198 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -11.461 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: 3 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -162.767152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.767152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.767152 (E_RNA) where: Base-Base interactions energy: -71.969 where: short stacking energy: -38.820 Base-Backbone interact. energy: -0.411 local terms energy: -90.387577 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -189.801373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.801373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.801373 (E_RNA) where: Base-Base interactions energy: -87.098 where: short stacking energy: -61.798 Base-Backbone interact. energy: -0.177 local terms energy: -102.526565 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -9.142 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: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -134.524462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.524462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.524462 (E_RNA) where: Base-Base interactions energy: -44.399 where: short stacking energy: -32.107 Base-Backbone interact. energy: -1.168 local terms energy: -88.956717 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: 5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -121.234222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.234222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.234222 (E_RNA) where: Base-Base interactions energy: -49.746 where: short stacking energy: -31.733 Base-Backbone interact. energy: -0.480 local terms energy: -71.008441 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: 1.239 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: 75 Temperature: 0.900000 Total energy: -404.118101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.118101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.118101 (E_RNA) where: Base-Base interactions energy: -270.819 where: short stacking energy: -103.802 Base-Backbone interact. energy: -0.295 local terms energy: -133.120142 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -362.445692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.445692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.445692 (E_RNA) where: Base-Base interactions energy: -229.100 where: short stacking energy: -105.551 Base-Backbone interact. energy: 0.757 local terms energy: -134.103151 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -24.084 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: 2 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -283.198496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.198496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.198496 (E_RNA) where: Base-Base interactions energy: -165.925 where: short stacking energy: -73.493 Base-Backbone interact. energy: 0.449 local terms energy: -117.722440 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -209.235795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.235795 (E_RNA) where: Base-Base interactions energy: -108.505 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.594 local terms energy: -100.137433 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: 0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -162.013924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.013924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.013924 (E_RNA) where: Base-Base interactions energy: -65.257 where: short stacking energy: -46.481 Base-Backbone interact. energy: 1.786 local terms energy: -98.542626 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -20.882 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -195.445366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.445366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.445366 (E_RNA) where: Base-Base interactions energy: -94.352 where: short stacking energy: -55.122 Base-Backbone interact. energy: -0.106 local terms energy: -101.236399 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -128.886121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.886121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.886121 (E_RNA) where: Base-Base interactions energy: -45.982 where: short stacking energy: -45.982 Base-Backbone interact. energy: -0.224 local terms energy: -82.680569 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -134.675749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.675749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.675749 (E_RNA) where: Base-Base interactions energy: -49.433 where: short stacking energy: -34.191 Base-Backbone interact. energy: 1.224 local terms energy: -86.479227 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -434.452059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.452059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.452059 (E_RNA) where: Base-Base interactions energy: -290.894 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.914 local terms energy: -142.644100 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -346.969745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.969745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.969745 (E_RNA) where: Base-Base interactions energy: -230.052 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.229 local terms energy: -116.688722 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -262.718780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.718780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.718780 (E_RNA) where: Base-Base interactions energy: -156.846 where: short stacking energy: -81.633 Base-Backbone interact. energy: -0.634 local terms energy: -105.239314 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -214.107518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.107518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.107518 (E_RNA) where: Base-Base interactions energy: -112.149 where: short stacking energy: -62.744 Base-Backbone interact. energy: -0.602 local terms energy: -101.356149 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: 1.789 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: 6 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -205.914308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.914308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.914308 (E_RNA) where: Base-Base interactions energy: -102.698 where: short stacking energy: -54.130 Base-Backbone interact. energy: -1.670 local terms energy: -101.699280 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -141.007712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.007712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.007712 (E_RNA) where: Base-Base interactions energy: -52.531 where: short stacking energy: -43.977 Base-Backbone interact. energy: 0.499 local terms energy: -88.976275 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: 9.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -135.138140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.138140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.138140 (E_RNA) where: Base-Base interactions energy: -58.943 where: short stacking energy: -41.916 Base-Backbone interact. energy: 2.552 local terms energy: -78.747280 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -111.075006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.075006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.075006 (E_RNA) where: Base-Base interactions energy: -26.437 where: short stacking energy: -26.437 Base-Backbone interact. energy: 2.990 local terms energy: -87.628147 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: 2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -442.329750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.329750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.329750 (E_RNA) where: Base-Base interactions energy: -308.099 where: short stacking energy: -118.369 Base-Backbone interact. energy: -0.133 local terms energy: -134.096832 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.665 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: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -353.756926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.756926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.756926 (E_RNA) where: Base-Base interactions energy: -223.055 where: short stacking energy: -107.460 Base-Backbone interact. energy: 0.061 local terms energy: -130.762499 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -273.192479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.192479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.192479 (E_RNA) where: Base-Base interactions energy: -149.843 where: short stacking energy: -76.676 Base-Backbone interact. energy: -0.477 local terms energy: -122.872537 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -212.978577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.978577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.978577 (E_RNA) where: Base-Base interactions energy: -104.090 where: short stacking energy: -50.048 Base-Backbone interact. energy: -1.150 local terms energy: -108.106024 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -221.103349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.103349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.103349 (E_RNA) where: Base-Base interactions energy: -124.207 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.941 local terms energy: -95.955378 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -20.254 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: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -132.698622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.698622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.698622 (E_RNA) where: Base-Base interactions energy: -54.198 where: short stacking energy: -33.339 Base-Backbone interact. energy: -0.058 local terms energy: -78.443359 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: 9.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -115.539666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.539666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.539666 (E_RNA) where: Base-Base interactions energy: -41.604 where: short stacking energy: -37.668 Base-Backbone interact. energy: -0.811 local terms energy: -73.124269 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: 5.654 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: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -112.971070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.971070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.971070 (E_RNA) where: Base-Base interactions energy: -35.291 where: short stacking energy: -30.043 Base-Backbone interact. energy: -1.005 local terms energy: -76.674616 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -456.206755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.206755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.206755 (E_RNA) where: Base-Base interactions energy: -314.699 where: short stacking energy: -114.565 Base-Backbone interact. energy: 1.882 local terms energy: -143.389035 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -348.761136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.761136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.761136 (E_RNA) where: Base-Base interactions energy: -229.613 where: short stacking energy: -108.914 Base-Backbone interact. energy: 1.130 local terms energy: -120.370962 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -283.874489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.874489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.874489 (E_RNA) where: Base-Base interactions energy: -160.266 where: short stacking energy: -80.897 Base-Backbone interact. energy: -1.370 local terms energy: -122.238123 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -11.914 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: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -208.055202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.055202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.055202 (E_RNA) where: Base-Base interactions energy: -102.706 where: short stacking energy: -61.255 Base-Backbone interact. energy: -0.058 local terms energy: -105.290971 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -10.437 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: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -230.440461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.440461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.440461 (E_RNA) where: Base-Base interactions energy: -122.925 where: short stacking energy: -60.280 Base-Backbone interact. energy: 0.203 local terms energy: -107.718090 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -132.714530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.714530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.714530 (E_RNA) where: Base-Base interactions energy: -40.337 where: short stacking energy: -39.871 Base-Backbone interact. energy: -0.644 local terms energy: -91.732796 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -123.225526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.225526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.225526 (E_RNA) where: Base-Base interactions energy: -30.734 where: short stacking energy: -28.016 Base-Backbone interact. energy: -0.018 local terms energy: -92.473783 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: 8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -117.520410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.520410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.520410 (E_RNA) where: Base-Base interactions energy: -37.087 where: short stacking energy: -33.544 Base-Backbone interact. energy: -0.494 local terms energy: -79.939437 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.898 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -433.262587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.262587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.262587 (E_RNA) where: Base-Base interactions energy: -292.819 where: short stacking energy: -117.526 Base-Backbone interact. energy: 1.802 local terms energy: -142.246266 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -20.371 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -355.049482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.049482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.049482 (E_RNA) where: Base-Base interactions energy: -228.762 where: short stacking energy: -107.310 Base-Backbone interact. energy: -0.278 local terms energy: -126.009936 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -256.838284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.838284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.838284 (E_RNA) where: Base-Base interactions energy: -134.664 where: short stacking energy: -78.205 Base-Backbone interact. energy: -0.643 local terms energy: -121.531946 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -236.814072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.814072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.814072 (E_RNA) where: Base-Base interactions energy: -118.803 where: short stacking energy: -77.536 Base-Backbone interact. energy: -0.220 local terms energy: -117.791024 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -19.849 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: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -214.572032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.572032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.572032 (E_RNA) where: Base-Base interactions energy: -116.166 where: short stacking energy: -67.336 Base-Backbone interact. energy: -1.057 local terms energy: -97.349616 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -14.309 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -141.500433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.500433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.500433 (E_RNA) where: Base-Base interactions energy: -53.552 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.718 local terms energy: -87.229798 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: 8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -122.938195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.938195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.938195 (E_RNA) where: Base-Base interactions energy: -44.588 where: short stacking energy: -36.268 Base-Backbone interact. energy: 1.100 local terms energy: -79.449450 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: 2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -103.119182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.119182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.119182 (E_RNA) where: Base-Base interactions energy: -19.942 where: short stacking energy: -13.173 Base-Backbone interact. energy: -1.392 local terms energy: -81.784917 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: 14.630 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: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -435.907534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.907534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.907534 (E_RNA) where: Base-Base interactions energy: -304.618 where: short stacking energy: -124.616 Base-Backbone interact. energy: 0.606 local terms energy: -131.895433 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -344.340364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.340364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.340364 (E_RNA) where: Base-Base interactions energy: -214.034 where: short stacking energy: -101.669 Base-Backbone interact. energy: -0.109 local terms energy: -130.197970 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -239.595225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.595225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.595225 (E_RNA) where: Base-Base interactions energy: -126.034 where: short stacking energy: -72.725 Base-Backbone interact. energy: 0.097 local terms energy: -113.657498 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -10.094 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: 2 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -256.067750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.067750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.067750 (E_RNA) where: Base-Base interactions energy: -151.421 where: short stacking energy: -84.022 Base-Backbone interact. energy: -1.096 local terms energy: -103.550779 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -15.527 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: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -210.527528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.527528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.527528 (E_RNA) where: Base-Base interactions energy: -102.697 where: short stacking energy: -61.916 Base-Backbone interact. energy: -0.125 local terms energy: -107.705089 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -145.327826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.327826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.327826 (E_RNA) where: Base-Base interactions energy: -62.349 where: short stacking energy: -53.240 Base-Backbone interact. energy: -0.952 local terms energy: -82.027061 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -16.518 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: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -115.120433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.120433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.120433 (E_RNA) where: Base-Base interactions energy: -32.154 where: short stacking energy: -28.473 Base-Backbone interact. energy: -0.188 local terms energy: -83.043867 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: 5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -104.041542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.041542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.041542 (E_RNA) where: Base-Base interactions energy: -35.154 where: short stacking energy: -28.065 Base-Backbone interact. energy: 3.112 local terms energy: -71.999717 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: 6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -433.383923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.383923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.383923 (E_RNA) where: Base-Base interactions energy: -296.203 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.893 local terms energy: -136.288346 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -348.655134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.655134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.655134 (E_RNA) where: Base-Base interactions energy: -222.750 where: short stacking energy: -111.272 Base-Backbone interact. energy: -0.065 local terms energy: -125.839349 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -253.393543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.393543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.393543 (E_RNA) where: Base-Base interactions energy: -143.888 where: short stacking energy: -77.131 Base-Backbone interact. energy: 2.474 local terms energy: -111.979154 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -263.182839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.182839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.182839 (E_RNA) where: Base-Base interactions energy: -152.835 where: short stacking energy: -81.918 Base-Backbone interact. energy: -0.398 local terms energy: -109.949827 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -12.703 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: 6 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -196.898266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.898266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.898266 (E_RNA) where: Base-Base interactions energy: -90.473 where: short stacking energy: -52.489 Base-Backbone interact. energy: -0.204 local terms energy: -106.221175 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -11.470 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: 4 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -138.250197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.250197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.250197 (E_RNA) where: Base-Base interactions energy: -51.322 where: short stacking energy: -45.066 Base-Backbone interact. energy: -1.740 local terms energy: -86.097318 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -125.657735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.657735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.657735 (E_RNA) where: Base-Base interactions energy: -36.721 where: short stacking energy: -33.702 Base-Backbone interact. energy: -1.047 local terms energy: -87.889397 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: 3.697 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: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -104.455625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.455625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.455625 (E_RNA) where: Base-Base interactions energy: -31.317 where: short stacking energy: -10.502 Base-Backbone interact. energy: -1.270 local terms energy: -72.619412 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: 8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -433.068181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.068181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.068181 (E_RNA) where: Base-Base interactions energy: -296.509 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.807 local terms energy: -135.751912 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -35.525 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: 8 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -366.283749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.283749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.283749 (E_RNA) where: Base-Base interactions energy: -229.255 where: short stacking energy: -113.321 Base-Backbone interact. energy: -0.133 local terms energy: -136.896065 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -27.325 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: 7 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -267.648072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.648072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.648072 (E_RNA) where: Base-Base interactions energy: -149.458 where: short stacking energy: -73.965 Base-Backbone interact. energy: -1.161 local terms energy: -117.029568 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -283.392218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392218 (E_RNA) where: Base-Base interactions energy: -169.887 where: short stacking energy: -91.173 Base-Backbone interact. energy: 0.080 local terms energy: -113.584680 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -203.474146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.474146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.474146 (E_RNA) where: Base-Base interactions energy: -101.090 where: short stacking energy: -75.901 Base-Backbone interact. energy: -0.119 local terms energy: -102.264383 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -134.429129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.429129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.429129 (E_RNA) where: Base-Base interactions energy: -42.827 where: short stacking energy: -37.292 Base-Backbone interact. energy: -1.379 local terms energy: -93.236008 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -127.879767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.879767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.879767 (E_RNA) where: Base-Base interactions energy: -55.088 where: short stacking energy: -52.665 Base-Backbone interact. energy: 0.906 local terms energy: -73.697487 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: 0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -94.883941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.883941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.883941 (E_RNA) where: Base-Base interactions energy: -10.143 where: short stacking energy: -5.006 Base-Backbone interact. energy: 1.245 local terms energy: -85.985793 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: 12.133 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: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -438.428112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.428112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.428112 (E_RNA) where: Base-Base interactions energy: -292.239 where: short stacking energy: -117.729 Base-Backbone interact. energy: -0.354 local terms energy: -146.283136 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -373.320997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.320997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.320997 (E_RNA) where: Base-Base interactions energy: -236.942 where: short stacking energy: -109.169 Base-Backbone interact. energy: -0.022 local terms energy: -136.357328 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -271.677693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.677693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.677693 (E_RNA) where: Base-Base interactions energy: -154.381 where: short stacking energy: -77.199 Base-Backbone interact. energy: -0.504 local terms energy: -116.792261 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -212.243520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.243520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.243520 (E_RNA) where: Base-Base interactions energy: -93.551 where: short stacking energy: -53.201 Base-Backbone interact. energy: -1.099 local terms energy: -117.593430 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -11.767 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: 2 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -262.574573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.574573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.574573 (E_RNA) where: Base-Base interactions energy: -143.573 where: short stacking energy: -85.756 Base-Backbone interact. energy: -1.803 local terms energy: -117.198593 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -18.075 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: 83 Temperature: 1.221429 Total energy: -141.769575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.769575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.769575 (E_RNA) where: Base-Base interactions energy: -48.047 where: short stacking energy: -42.586 Base-Backbone interact. energy: 0.074 local terms energy: -94.401616 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -146.958609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.958609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.958609 (E_RNA) where: Base-Base interactions energy: -56.014 where: short stacking energy: -48.544 Base-Backbone interact. energy: -0.394 local terms energy: -90.550475 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -16.876 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: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -102.222107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.222107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.222107 (E_RNA) where: Base-Base interactions energy: -30.259 where: short stacking energy: -20.226 Base-Backbone interact. energy: -0.583 local terms energy: -71.380175 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: 12.523 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: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -452.938853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.938853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.938853 (E_RNA) where: Base-Base interactions energy: -314.758 where: short stacking energy: -125.924 Base-Backbone interact. energy: -0.379 local terms energy: -137.802006 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -365.805139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.805139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.805139 (E_RNA) where: Base-Base interactions energy: -232.411 where: short stacking energy: -108.069 Base-Backbone interact. energy: -0.318 local terms energy: -133.076003 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -271.722831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.722831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.722831 (E_RNA) where: Base-Base interactions energy: -156.526 where: short stacking energy: -82.222 Base-Backbone interact. energy: -0.478 local terms energy: -114.719145 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -236.584320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.584320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.584320 (E_RNA) where: Base-Base interactions energy: -139.027 where: short stacking energy: -89.408 Base-Backbone interact. energy: 0.194 local terms energy: -97.751193 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -13.717 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: 84 Temperature: 1.157143 Total energy: -227.560764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.560764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.560764 (E_RNA) where: Base-Base interactions energy: -124.742 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.255 local terms energy: -102.563547 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -148.076100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.076100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.076100 (E_RNA) where: Base-Base interactions energy: -65.812 where: short stacking energy: -43.213 Base-Backbone interact. energy: 0.293 local terms energy: -82.929699 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -2.736 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -130.913528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.913528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.913528 (E_RNA) where: Base-Base interactions energy: -60.684 where: short stacking energy: -39.673 Base-Backbone interact. energy: 3.330 local terms energy: -73.559745 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: 8.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -147.090743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.090743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.090743 (E_RNA) where: Base-Base interactions energy: -66.922 where: short stacking energy: -51.391 Base-Backbone interact. energy: -0.717 local terms energy: -80.382835 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -446.746900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.746900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.746900 (E_RNA) where: Base-Base interactions energy: -305.646 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.162 local terms energy: -140.939162 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -352.887338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.887338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.887338 (E_RNA) where: Base-Base interactions energy: -217.824 where: short stacking energy: -108.350 Base-Backbone interact. energy: -0.401 local terms energy: -134.662571 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -237.559203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.559203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.559203 (E_RNA) where: Base-Base interactions energy: -136.738 where: short stacking energy: -78.921 Base-Backbone interact. energy: -0.677 local terms energy: -100.144031 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -18.467 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: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -252.918982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.918982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.918982 (E_RNA) where: Base-Base interactions energy: -134.737 where: short stacking energy: -66.749 Base-Backbone interact. energy: -1.213 local terms energy: -116.968808 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -14.163 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: 6 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -221.663487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.663487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.663487 (E_RNA) where: Base-Base interactions energy: -121.257 where: short stacking energy: -63.435 Base-Backbone interact. energy: -0.697 local terms energy: -99.709110 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -8.443 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: 4 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -166.847230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.847230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.847230 (E_RNA) where: Base-Base interactions energy: -64.903 where: short stacking energy: -48.191 Base-Backbone interact. energy: -0.428 local terms energy: -101.961415 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -154.843413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.843413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.843413 (E_RNA) where: Base-Base interactions energy: -76.739 where: short stacking energy: -47.321 Base-Backbone interact. energy: -1.591 local terms energy: -76.513395 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -117.767878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.767878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.767878 (E_RNA) where: Base-Base interactions energy: -33.874 where: short stacking energy: -30.742 Base-Backbone interact. energy: -0.827 local terms energy: -84.056944 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -456.303639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.303639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.303639 (E_RNA) where: Base-Base interactions energy: -324.839 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.844 local terms energy: -131.349872 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -363.104607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.104607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.104607 (E_RNA) where: Base-Base interactions energy: -227.095 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.005 local terms energy: -136.004783 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -28.678 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: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -256.937814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.937814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.937814 (E_RNA) where: Base-Base interactions energy: -156.758 where: short stacking energy: -91.059 Base-Backbone interact. energy: -0.859 local terms energy: -103.328043 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -234.590848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.590848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.590848 (E_RNA) where: Base-Base interactions energy: -134.879 where: short stacking energy: -80.361 Base-Backbone interact. energy: -0.192 local terms energy: -99.519344 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -191.826058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.826058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.826058 (E_RNA) where: Base-Base interactions energy: -93.188 where: short stacking energy: -62.086 Base-Backbone interact. energy: -0.340 local terms energy: -98.298044 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -3.000 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: 4 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -174.328761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.328761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.328761 (E_RNA) where: Base-Base interactions energy: -67.216 where: short stacking energy: -56.028 Base-Backbone interact. energy: -0.777 local terms energy: -107.909882 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -174.587821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.587821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.587821 (E_RNA) where: Base-Base interactions energy: -82.349 where: short stacking energy: -46.470 Base-Backbone interact. energy: -1.113 local terms energy: -91.125344 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -2.523 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: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -135.266773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.266773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.266773 (E_RNA) where: Base-Base interactions energy: -51.717 where: short stacking energy: -44.583 Base-Backbone interact. energy: -0.870 local terms energy: -82.679657 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -3.340 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: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -465.125460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.125460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.125460 (E_RNA) where: Base-Base interactions energy: -323.696 where: short stacking energy: -127.198 Base-Backbone interact. energy: -0.165 local terms energy: -141.264223 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -356.013705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.013705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.013705 (E_RNA) where: Base-Base interactions energy: -225.286 where: short stacking energy: -105.778 Base-Backbone interact. energy: -0.335 local terms energy: -130.393042 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -282.204743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.204743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.204743 (E_RNA) where: Base-Base interactions energy: -168.168 where: short stacking energy: -91.303 Base-Backbone interact. energy: 0.206 local terms energy: -114.243340 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -18.745 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: 87 Temperature: 1.092857 Total energy: -250.317392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.317392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.317392 (E_RNA) where: Base-Base interactions energy: -132.873 where: short stacking energy: -82.739 Base-Backbone interact. energy: -0.907 local terms energy: -116.536574 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -183.294164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.294164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.294164 (E_RNA) where: Base-Base interactions energy: -90.648 where: short stacking energy: -48.499 Base-Backbone interact. energy: -0.533 local terms energy: -92.113537 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -18.490 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -165.348501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.348501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.348501 (E_RNA) where: Base-Base interactions energy: -78.598 where: short stacking energy: -47.332 Base-Backbone interact. energy: -0.653 local terms energy: -86.098209 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: 1.930 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: 4 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -130.869720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.869720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.869720 (E_RNA) where: Base-Base interactions energy: -44.094 where: short stacking energy: -44.075 Base-Backbone interact. energy: 0.262 local terms energy: -87.350226 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -107.943158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.943158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.943158 (E_RNA) where: Base-Base interactions energy: -26.653 where: short stacking energy: -26.753 Base-Backbone interact. energy: 1.269 local terms energy: -82.559427 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: 4.399 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: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -469.596001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.596001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.596001 (E_RNA) where: Base-Base interactions energy: -325.436 where: short stacking energy: -131.996 Base-Backbone interact. energy: -0.628 local terms energy: -143.531742 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -361.519461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.519461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.519461 (E_RNA) where: Base-Base interactions energy: -231.154 where: short stacking energy: -103.722 Base-Backbone interact. energy: -0.280 local terms energy: -130.085304 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -279.843212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.843212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.843212 (E_RNA) where: Base-Base interactions energy: -145.918 where: short stacking energy: -84.765 Base-Backbone interact. energy: -0.425 local terms energy: -133.499891 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -23.867 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: 7 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -222.194012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.194012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.194012 (E_RNA) where: Base-Base interactions energy: -107.725 where: short stacking energy: -64.016 Base-Backbone interact. energy: -0.601 local terms energy: -113.868525 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -179.710007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.710007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.710007 (E_RNA) where: Base-Base interactions energy: -65.877 where: short stacking energy: -47.363 Base-Backbone interact. energy: -1.000 local terms energy: -112.999141 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -179.001532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.001532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.001532 (E_RNA) where: Base-Base interactions energy: -89.794 where: short stacking energy: -41.827 Base-Backbone interact. energy: 1.390 local terms energy: -90.596787 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -119.443705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.443705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.443705 (E_RNA) where: Base-Base interactions energy: -43.270 where: short stacking energy: -33.300 Base-Backbone interact. energy: -1.386 local terms energy: -74.788566 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: 6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -111.714352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.714352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.714352 (E_RNA) where: Base-Base interactions energy: -41.093 where: short stacking energy: -34.154 Base-Backbone interact. energy: 0.465 local terms energy: -71.085464 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: 8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -456.142790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.142790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.142790 (E_RNA) where: Base-Base interactions energy: -316.480 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.146 local terms energy: -139.578381 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -354.892696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.892696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.892696 (E_RNA) where: Base-Base interactions energy: -222.332 where: short stacking energy: -101.550 Base-Backbone interact. energy: -0.364 local terms energy: -132.196600 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -265.763307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.763307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.763307 (E_RNA) where: Base-Base interactions energy: -139.412 where: short stacking energy: -79.277 Base-Backbone interact. energy: -0.277 local terms energy: -126.074002 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -220.307835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.307835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.307835 (E_RNA) where: Base-Base interactions energy: -101.931 where: short stacking energy: -76.675 Base-Backbone interact. energy: 1.798 local terms energy: -120.215673 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -237.243109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.243109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.243109 (E_RNA) where: Base-Base interactions energy: -128.182 where: short stacking energy: -75.289 Base-Backbone interact. energy: 0.507 local terms energy: -109.567664 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -204.831288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.831288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.831288 (E_RNA) where: Base-Base interactions energy: -97.067 where: short stacking energy: -60.074 Base-Backbone interact. energy: 1.498 local terms energy: -110.851723 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -12.858 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: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -160.923076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.923076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.923076 (E_RNA) where: Base-Base interactions energy: -68.156 where: short stacking energy: -37.233 Base-Backbone interact. energy: -0.344 local terms energy: -92.824336 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -19.400 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: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -134.593523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.593523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.593523 (E_RNA) where: Base-Base interactions energy: -44.376 where: short stacking energy: -39.325 Base-Backbone interact. energy: -0.828 local terms energy: -89.389885 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -445.515414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.515414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.515414 (E_RNA) where: Base-Base interactions energy: -306.151 where: short stacking energy: -128.787 Base-Backbone interact. energy: -0.171 local terms energy: -139.192955 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -352.206833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.206833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.206833 (E_RNA) where: Base-Base interactions energy: -231.999 where: short stacking energy: -94.932 Base-Backbone interact. energy: 0.531 local terms energy: -120.739271 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -249.428385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.428385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.428385 (E_RNA) where: Base-Base interactions energy: -133.374 where: short stacking energy: -81.591 Base-Backbone interact. energy: -0.633 local terms energy: -115.420769 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -16.318 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: 90 Temperature: 1.092857 Total energy: -246.437767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.437767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.437767 (E_RNA) where: Base-Base interactions energy: -118.657 where: short stacking energy: -84.227 Base-Backbone interact. energy: -0.278 local terms energy: -127.502449 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -195.887291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.887291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.887291 (E_RNA) where: Base-Base interactions energy: -94.421 where: short stacking energy: -59.871 Base-Backbone interact. energy: 1.229 local terms energy: -103.457976 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -193.396647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.396647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.396647 (E_RNA) where: Base-Base interactions energy: -95.626 where: short stacking energy: -49.272 Base-Backbone interact. energy: -0.280 local terms energy: -97.490899 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -17.359 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: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -182.648857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.648857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.648857 (E_RNA) where: Base-Base interactions energy: -81.012 where: short stacking energy: -56.008 Base-Backbone interact. energy: -0.681 local terms energy: -100.956304 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -114.621064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.621064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.621064 (E_RNA) where: Base-Base interactions energy: -38.108 where: short stacking energy: -30.669 Base-Backbone interact. energy: -1.255 local terms energy: -75.258591 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -14.550 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: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -438.929813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.929813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.929813 (E_RNA) where: Base-Base interactions energy: -299.355 where: short stacking energy: -121.573 Base-Backbone interact. energy: -0.079 local terms energy: -140.295762 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -359.443750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.443750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.443750 (E_RNA) where: Base-Base interactions energy: -223.175 where: short stacking energy: -105.516 Base-Backbone interact. energy: -1.119 local terms energy: -135.150117 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -16.582 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: 2 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -267.910234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.910234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.910234 (E_RNA) where: Base-Base interactions energy: -152.748 where: short stacking energy: -78.728 Base-Backbone interact. energy: -0.125 local terms energy: -115.037619 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -246.281565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.281565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.281565 (E_RNA) where: Base-Base interactions energy: -131.131 where: short stacking energy: -87.958 Base-Backbone interact. energy: -0.225 local terms energy: -114.926176 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -195.455663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.455663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.455663 (E_RNA) where: Base-Base interactions energy: -82.648 where: short stacking energy: -51.817 Base-Backbone interact. energy: 0.019 local terms energy: -112.826898 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -5.055 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: 4 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -217.960440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.960440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.960440 (E_RNA) where: Base-Base interactions energy: -118.525 where: short stacking energy: -57.988 Base-Backbone interact. energy: 0.684 local terms energy: -100.119281 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -6.945 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -198.245909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.245909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.245909 (E_RNA) where: Base-Base interactions energy: -103.901 where: short stacking energy: -58.141 Base-Backbone interact. energy: 0.263 local terms energy: -94.607975 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -11.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -124.490970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.490970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.490970 (E_RNA) where: Base-Base interactions energy: -51.191 where: short stacking energy: -44.626 Base-Backbone interact. energy: 1.275 local terms energy: -74.575207 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: 1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -427.177281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.177281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.177281 (E_RNA) where: Base-Base interactions energy: -291.467 where: short stacking energy: -116.687 Base-Backbone interact. energy: 0.133 local terms energy: -135.842980 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -19.127 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -341.551132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.551132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.551132 (E_RNA) where: Base-Base interactions energy: -213.856 where: short stacking energy: -90.340 Base-Backbone interact. energy: -0.455 local terms energy: -127.240536 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -19.055 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: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -279.864816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.864816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.864816 (E_RNA) where: Base-Base interactions energy: -156.874 where: short stacking energy: -91.641 Base-Backbone interact. energy: -0.302 local terms energy: -122.689191 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -221.216130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.216130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.216130 (E_RNA) where: Base-Base interactions energy: -110.244 where: short stacking energy: -62.848 Base-Backbone interact. energy: 0.125 local terms energy: -111.843038 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -242.343831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.343831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.343831 (E_RNA) where: Base-Base interactions energy: -133.118 where: short stacking energy: -69.191 Base-Backbone interact. energy: -0.788 local terms energy: -108.437558 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -172.673729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.673729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.673729 (E_RNA) where: Base-Base interactions energy: -81.525 where: short stacking energy: -46.780 Base-Backbone interact. energy: -0.396 local terms energy: -90.753212 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -1.228 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: 92 Temperature: 1.285714 Total energy: -191.090603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.090603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.090603 (E_RNA) where: Base-Base interactions energy: -86.894 where: short stacking energy: -47.990 Base-Backbone interact. energy: -0.996 local terms energy: -103.200335 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -107.172138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.172138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.172138 (E_RNA) where: Base-Base interactions energy: -28.244 where: short stacking energy: -23.102 Base-Backbone interact. energy: -0.029 local terms energy: -78.899417 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -1.263 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: 93 Temperature: 0.900000 Total energy: -409.376867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.376867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.376867 (E_RNA) where: Base-Base interactions energy: -276.145 where: short stacking energy: -105.366 Base-Backbone interact. energy: -0.476 local terms energy: -132.756423 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -356.514730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.514730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.514730 (E_RNA) where: Base-Base interactions energy: -227.050 where: short stacking energy: -101.692 Base-Backbone interact. energy: -0.845 local terms energy: -128.619391 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -15.276 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: 93 Temperature: 1.028571 Total energy: -293.405894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.405894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.405894 (E_RNA) where: Base-Base interactions energy: -162.007 where: short stacking energy: -87.910 Base-Backbone interact. energy: -0.037 local terms energy: -131.361748 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -252.811127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.811127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.811127 (E_RNA) where: Base-Base interactions energy: -139.071 where: short stacking energy: -72.063 Base-Backbone interact. energy: -0.406 local terms energy: -113.333835 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -198.974930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.974930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.974930 (E_RNA) where: Base-Base interactions energy: -89.859 where: short stacking energy: -45.577 Base-Backbone interact. energy: 1.177 local terms energy: -110.292885 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -190.620893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.620893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.620893 (E_RNA) where: Base-Base interactions energy: -105.110 where: short stacking energy: -40.102 Base-Backbone interact. energy: -0.687 local terms energy: -84.823745 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: 3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -171.679738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.679738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.679738 (E_RNA) where: Base-Base interactions energy: -85.120 where: short stacking energy: -44.989 Base-Backbone interact. energy: 3.015 local terms energy: -89.574689 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: 6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -106.803102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.803102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.803102 (E_RNA) where: Base-Base interactions energy: -32.660 where: short stacking energy: -19.396 Base-Backbone interact. energy: -2.539 local terms energy: -71.603658 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: 10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -412.282091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.282091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.282091 (E_RNA) where: Base-Base interactions energy: -281.826 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.023 local terms energy: -132.503049 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -361.208956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.208956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.208956 (E_RNA) where: Base-Base interactions energy: -230.363 where: short stacking energy: -108.152 Base-Backbone interact. energy: -0.553 local terms energy: -130.292779 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -268.095796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.095796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.095796 (E_RNA) where: Base-Base interactions energy: -153.886 where: short stacking energy: -79.971 Base-Backbone interact. energy: -0.320 local terms energy: -114.650271 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -10.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -237.654001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.654001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.654001 (E_RNA) where: Base-Base interactions energy: -131.141 where: short stacking energy: -59.676 Base-Backbone interact. energy: -0.292 local terms energy: -106.220282 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -10.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -165.026979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.026979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.026979 (E_RNA) where: Base-Base interactions energy: -74.700 where: short stacking energy: -35.002 Base-Backbone interact. energy: 0.452 local terms energy: -90.779002 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -0.633 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: 7 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -185.366437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.366437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.366437 (E_RNA) where: Base-Base interactions energy: -103.458 where: short stacking energy: -58.515 Base-Backbone interact. energy: -1.056 local terms energy: -80.851777 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -140.841620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.841620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.841620 (E_RNA) where: Base-Base interactions energy: -51.049 where: short stacking energy: -20.329 Base-Backbone interact. energy: 0.422 local terms energy: -90.214720 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: 5.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -139.925286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.925286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.925286 (E_RNA) where: Base-Base interactions energy: -67.845 where: short stacking energy: -35.062 Base-Backbone interact. energy: -0.674 local terms energy: -71.406271 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: 3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -422.661665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.661665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.661665 (E_RNA) where: Base-Base interactions energy: -298.644 where: short stacking energy: -115.886 Base-Backbone interact. energy: -0.067 local terms energy: -124.371538 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -379.270793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.270793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.270793 (E_RNA) where: Base-Base interactions energy: -238.293 where: short stacking energy: -122.816 Base-Backbone interact. energy: 0.191 local terms energy: -141.168853 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -253.873673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.873673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.873673 (E_RNA) where: Base-Base interactions energy: -131.254 where: short stacking energy: -71.725 Base-Backbone interact. energy: -0.935 local terms energy: -121.684453 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -259.989194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.989194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.989194 (E_RNA) where: Base-Base interactions energy: -153.472 where: short stacking energy: -71.210 Base-Backbone interact. energy: -0.786 local terms energy: -105.731105 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -14.643 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: 3 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -178.268186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.268186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.268186 (E_RNA) where: Base-Base interactions energy: -81.345 where: short stacking energy: -49.132 Base-Backbone interact. energy: 3.218 local terms energy: -100.506822 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: 2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -191.232842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.232842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.232842 (E_RNA) where: Base-Base interactions energy: -110.216 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.813 local terms energy: -80.203592 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -1.584 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: 6 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -126.478115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.478115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.478115 (E_RNA) where: Base-Base interactions energy: -36.713 where: short stacking energy: -36.511 Base-Backbone interact. energy: -0.265 local terms energy: -89.499876 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: 2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -115.866509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.866509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.866509 (E_RNA) where: Base-Base interactions energy: -27.483 where: short stacking energy: -20.863 Base-Backbone interact. energy: -0.143 local terms energy: -88.240368 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: 4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -434.576287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.576287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.576287 (E_RNA) where: Base-Base interactions energy: -299.802 where: short stacking energy: -118.621 Base-Backbone interact. energy: -0.155 local terms energy: -135.015233 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -351.884842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.884842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.884842 (E_RNA) where: Base-Base interactions energy: -221.518 where: short stacking energy: -100.777 Base-Backbone interact. energy: -0.421 local terms energy: -129.946126 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -23.552 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: 2 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -237.124158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.124158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.124158 (E_RNA) where: Base-Base interactions energy: -124.251 where: short stacking energy: -61.627 Base-Backbone interact. energy: -2.645 local terms energy: -110.227848 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -14.884 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -247.833075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.833075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.833075 (E_RNA) where: Base-Base interactions energy: -139.262 where: short stacking energy: -71.773 Base-Backbone interact. energy: 0.452 local terms energy: -109.084202 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -162.645538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.645538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.645538 (E_RNA) where: Base-Base interactions energy: -65.509 where: short stacking energy: -35.068 Base-Backbone interact. energy: -0.716 local terms energy: -96.420443 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -195.617763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.617763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.617763 (E_RNA) where: Base-Base interactions energy: -99.129 where: short stacking energy: -57.753 Base-Backbone interact. energy: -0.784 local terms energy: -95.704883 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -128.940386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.940386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.940386 (E_RNA) where: Base-Base interactions energy: -41.415 where: short stacking energy: -23.627 Base-Backbone interact. energy: 1.969 local terms energy: -89.494925 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: 2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -110.815204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.815204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.815204 (E_RNA) where: Base-Base interactions energy: -26.034 where: short stacking energy: -23.658 Base-Backbone interact. energy: -1.571 local terms energy: -83.209654 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: 13.446 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: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -420.434639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.434639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.434639 (E_RNA) where: Base-Base interactions energy: -289.699 where: short stacking energy: -110.677 Base-Backbone interact. energy: -0.850 local terms energy: -129.885798 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -361.804053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.804053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.804053 (E_RNA) where: Base-Base interactions energy: -229.347 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.738 local terms energy: -131.718466 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -239.107693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.107693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.107693 (E_RNA) where: Base-Base interactions energy: -137.804 where: short stacking energy: -67.567 Base-Backbone interact. energy: -1.302 local terms energy: -100.001242 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -8.561 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: 4 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -261.865543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.865543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.865543 (E_RNA) where: Base-Base interactions energy: -156.354 where: short stacking energy: -71.650 Base-Backbone interact. energy: 0.516 local terms energy: -106.235394 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -178.327560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.327560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.327560 (E_RNA) where: Base-Base interactions energy: -88.669 where: short stacking energy: -50.126 Base-Backbone interact. energy: -1.227 local terms energy: -88.431623 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -5.133 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: 7 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -182.693029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.693029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.693029 (E_RNA) where: Base-Base interactions energy: -100.568 where: short stacking energy: -65.987 Base-Backbone interact. energy: 0.967 local terms energy: -83.092436 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -2.535 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -129.257951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.257951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.257951 (E_RNA) where: Base-Base interactions energy: -44.004 where: short stacking energy: -28.058 Base-Backbone interact. energy: -0.057 local terms energy: -85.197185 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -12.050 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: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -137.517263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.517263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.517263 (E_RNA) where: Base-Base interactions energy: -55.524 where: short stacking energy: -45.080 Base-Backbone interact. energy: 0.749 local terms energy: -82.742064 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: 0.270 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: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -422.344671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.344671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.344671 (E_RNA) where: Base-Base interactions energy: -281.985 where: short stacking energy: -116.704 Base-Backbone interact. energy: -0.493 local terms energy: -139.866964 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -374.549066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.549066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.549066 (E_RNA) where: Base-Base interactions energy: -237.120 where: short stacking energy: -99.552 Base-Backbone interact. energy: -0.199 local terms energy: -137.230189 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -302.405929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.405929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.405929 (E_RNA) where: Base-Base interactions energy: -177.597 where: short stacking energy: -80.853 Base-Backbone interact. energy: -1.105 local terms energy: -123.918611 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -231.218520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.218520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.218520 (E_RNA) where: Base-Base interactions energy: -119.478 where: short stacking energy: -60.356 Base-Backbone interact. energy: -0.567 local terms energy: -111.173386 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -201.473337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.473337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.473337 (E_RNA) where: Base-Base interactions energy: -115.118 where: short stacking energy: -55.805 Base-Backbone interact. energy: 1.682 local terms energy: -88.037197 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -0.249 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: 3 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -169.144725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.144725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.144725 (E_RNA) where: Base-Base interactions energy: -74.911 where: short stacking energy: -61.796 Base-Backbone interact. energy: -0.226 local terms energy: -94.008362 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -1.301 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: 6 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -157.074652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.074652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.074652 (E_RNA) where: Base-Base interactions energy: -50.166 where: short stacking energy: -48.105 Base-Backbone interact. energy: 1.618 local terms energy: -108.526646 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -22.311 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -124.438583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.438583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.438583 (E_RNA) where: Base-Base interactions energy: -45.861 where: short stacking energy: -32.747 Base-Backbone interact. energy: -1.070 local terms energy: -77.507337 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -0.171 tors. eta vs tors. theta energy: 7.353 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: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -429.272340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.272340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.272340 (E_RNA) where: Base-Base interactions energy: -290.301 where: short stacking energy: -124.256 Base-Backbone interact. energy: 0.197 local terms energy: -139.250671 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -363.868846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.868846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.868846 (E_RNA) where: Base-Base interactions energy: -233.167 where: short stacking energy: -97.869 Base-Backbone interact. energy: -0.101 local terms energy: -130.849319 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -302.378157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.378157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.378157 (E_RNA) where: Base-Base interactions energy: -181.164 where: short stacking energy: -80.905 Base-Backbone interact. energy: 1.016 local terms energy: -123.213203 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -222.328456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.328456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.328456 (E_RNA) where: Base-Base interactions energy: -113.088 where: short stacking energy: -60.070 Base-Backbone interact. energy: -0.727 local terms energy: -108.513926 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -211.151102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.151102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.151102 (E_RNA) where: Base-Base interactions energy: -109.037 where: short stacking energy: -52.443 Base-Backbone interact. energy: -0.534 local terms energy: -101.580096 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -153.216970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.216970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.216970 (E_RNA) where: Base-Base interactions energy: -64.983 where: short stacking energy: -35.272 Base-Backbone interact. energy: 1.355 local terms energy: -89.589002 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: 4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -141.714056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.714056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.714056 (E_RNA) where: Base-Base interactions energy: -58.357 where: short stacking energy: -43.885 Base-Backbone interact. energy: -0.396 local terms energy: -83.526737 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -128.053547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.053547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.053547 (E_RNA) where: Base-Base interactions energy: -40.143 where: short stacking energy: -36.709 Base-Backbone interact. energy: -0.010 local terms energy: -87.899801 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: 5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -415.969749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.969749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.969749 (E_RNA) where: Base-Base interactions energy: -277.441 where: short stacking energy: -119.948 Base-Backbone interact. energy: -1.319 local terms energy: -137.210144 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -344.486666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.486666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.486666 (E_RNA) where: Base-Base interactions energy: -219.009 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.354 local terms energy: -125.123030 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -281.447678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.447678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.447678 (E_RNA) where: Base-Base interactions energy: -168.058 where: short stacking energy: -76.683 Base-Backbone interact. energy: -0.593 local terms energy: -112.796237 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -14.862 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -208.833607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.833607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.833607 (E_RNA) where: Base-Base interactions energy: -104.549 where: short stacking energy: -63.512 Base-Backbone interact. energy: -0.454 local terms energy: -103.830150 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -220.409611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.409611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.409611 (E_RNA) where: Base-Base interactions energy: -120.776 where: short stacking energy: -62.157 Base-Backbone interact. energy: -0.371 local terms energy: -101.272908 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -13.760 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -157.471815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.471815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.471815 (E_RNA) where: Base-Base interactions energy: -77.210 where: short stacking energy: -49.534 Base-Backbone interact. energy: -0.266 local terms energy: -79.995243 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: 1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -146.943041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.943041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.943041 (E_RNA) where: Base-Base interactions energy: -56.269 where: short stacking energy: -49.494 Base-Backbone interact. energy: -0.592 local terms energy: -90.082605 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -133.638790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.638790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.638790 (E_RNA) where: Base-Base interactions energy: -47.807 where: short stacking energy: -42.054 Base-Backbone interact. energy: -0.289 local terms energy: -85.542018 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -12.880 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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -438.610411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.610411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.610411 (E_RNA) where: Base-Base interactions energy: -295.274 where: short stacking energy: -127.168 Base-Backbone interact. energy: -0.169 local terms energy: -143.999369 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -355.794688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.794688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.794688 (E_RNA) where: Base-Base interactions energy: -216.585 where: short stacking energy: -104.749 Base-Backbone interact. energy: 0.198 local terms energy: -139.407439 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -27.603 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: 4 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -280.640975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.640975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.640975 (E_RNA) where: Base-Base interactions energy: -178.312 where: short stacking energy: -75.515 Base-Backbone interact. energy: -0.896 local terms energy: -101.472523 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -6.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -224.646452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.646452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.646452 (E_RNA) where: Base-Base interactions energy: -113.908 where: short stacking energy: -58.076 Base-Backbone interact. energy: -0.903 local terms energy: -109.835083 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -193.502984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.502984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.502984 (E_RNA) where: Base-Base interactions energy: -107.456 where: short stacking energy: -54.296 Base-Backbone interact. energy: -1.956 local terms energy: -84.090672 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: 2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -140.523635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.523635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.523635 (E_RNA) where: Base-Base interactions energy: -37.488 where: short stacking energy: -32.738 Base-Backbone interact. energy: 0.277 local terms energy: -103.887973 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: 5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -125.651114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.651114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.651114 (E_RNA) where: Base-Base interactions energy: -45.167 where: short stacking energy: -41.745 Base-Backbone interact. energy: -1.401 local terms energy: -79.082589 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: 1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -110.370170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.370170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.370170 (E_RNA) where: Base-Base interactions energy: -41.424 where: short stacking energy: -28.151 Base-Backbone interact. energy: -1.145 local terms energy: -67.801764 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: 6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -433.960092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.960092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.960092 (E_RNA) where: Base-Base interactions energy: -292.105 where: short stacking energy: -124.659 Base-Backbone interact. energy: -0.728 local terms energy: -142.126930 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -34.636 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: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -347.117349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.117349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.117349 (E_RNA) where: Base-Base interactions energy: -217.962 where: short stacking energy: -109.523 Base-Backbone interact. energy: -0.206 local terms energy: -128.948610 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -275.850773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.850773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.850773 (E_RNA) where: Base-Base interactions energy: -168.754 where: short stacking energy: -67.755 Base-Backbone interact. energy: -0.675 local terms energy: -107.867892 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -245.535199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.535199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.535199 (E_RNA) where: Base-Base interactions energy: -126.148 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.715 local terms energy: -118.672663 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -214.962771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.962771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.962771 (E_RNA) where: Base-Base interactions energy: -121.885 where: short stacking energy: -66.604 Base-Backbone interact. energy: -0.097 local terms energy: -92.981426 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -150.250959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.250959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.250959 (E_RNA) where: Base-Base interactions energy: -66.420 where: short stacking energy: -40.773 Base-Backbone interact. energy: 1.084 local terms energy: -85.205519 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: 3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -120.683366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.683366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.683366 (E_RNA) where: Base-Base interactions energy: -34.065 where: short stacking energy: -33.876 Base-Backbone interact. energy: -0.732 local terms energy: -85.886353 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: 6.513 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -108.684956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.684956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.684956 (E_RNA) where: Base-Base interactions energy: -29.654 where: short stacking energy: -21.119 Base-Backbone interact. energy: -0.069 local terms energy: -78.961892 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: 6.874 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: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -430.660334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.660334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.660334 (E_RNA) where: Base-Base interactions energy: -295.485 where: short stacking energy: -119.257 Base-Backbone interact. energy: -0.695 local terms energy: -134.480882 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -364.532327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.532327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.532327 (E_RNA) where: Base-Base interactions energy: -221.846 where: short stacking energy: -104.880 Base-Backbone interact. energy: -0.831 local terms energy: -141.855787 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -282.164881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.164881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.164881 (E_RNA) where: Base-Base interactions energy: -175.637 where: short stacking energy: -69.170 Base-Backbone interact. energy: -0.532 local terms energy: -105.995566 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -10.429 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: 7 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -222.807883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.807883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.807883 (E_RNA) where: Base-Base interactions energy: -109.122 where: short stacking energy: -63.816 Base-Backbone interact. energy: -0.764 local terms energy: -112.921794 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -210.472147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.472147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.472147 (E_RNA) where: Base-Base interactions energy: -112.376 where: short stacking energy: -59.033 Base-Backbone interact. energy: -0.975 local terms energy: -97.121179 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -14.469 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: 5 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -129.892213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.892213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.892213 (E_RNA) where: Base-Base interactions energy: -54.502 where: short stacking energy: -35.110 Base-Backbone interact. energy: -0.517 local terms energy: -74.873600 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: 6.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -146.556804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.556804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.556804 (E_RNA) where: Base-Base interactions energy: -55.270 where: short stacking energy: -51.159 Base-Backbone interact. energy: 6.739 local terms energy: -98.026410 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: 1.027 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: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -108.999445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.999445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.999445 (E_RNA) where: Base-Base interactions energy: -31.698 where: short stacking energy: -19.408 Base-Backbone interact. energy: 0.290 local terms energy: -77.591506 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -7.211 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: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -389.672847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.672847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.672847 (E_RNA) where: Base-Base interactions energy: -247.329 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.178 local terms energy: -142.165598 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -414.241782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.241782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.241782 (E_RNA) where: Base-Base interactions energy: -283.831 where: short stacking energy: -132.447 Base-Backbone interact. energy: 0.264 local terms energy: -131.549350 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -287.890947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.890947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.890947 (E_RNA) where: Base-Base interactions energy: -177.018 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.709 local terms energy: -110.501205 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -227.870779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.870779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.870779 (E_RNA) where: Base-Base interactions energy: -139.192 where: short stacking energy: -84.092 Base-Backbone interact. energy: 0.410 local terms energy: -89.088874 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -232.900662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.900662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.900662 (E_RNA) where: Base-Base interactions energy: -122.229 where: short stacking energy: -65.411 Base-Backbone interact. energy: -1.530 local terms energy: -109.141055 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -12.287 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: 5 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -132.225665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.225665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.225665 (E_RNA) where: Base-Base interactions energy: -47.437 where: short stacking energy: -35.478 Base-Backbone interact. energy: -0.810 local terms energy: -83.978335 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: 0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -129.709228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.709228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.709228 (E_RNA) where: Base-Base interactions energy: -33.559 where: short stacking energy: -27.499 Base-Backbone interact. energy: -0.610 local terms energy: -95.540221 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -13.304 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: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -120.000589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.000589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.000589 (E_RNA) where: Base-Base interactions energy: -30.763 where: short stacking energy: -30.763 Base-Backbone interact. energy: 0.965 local terms energy: -90.202119 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: 3.021 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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -401.981967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.981967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.981967 (E_RNA) where: Base-Base interactions energy: -246.070 where: short stacking energy: -128.979 Base-Backbone interact. energy: 0.273 local terms energy: -156.185086 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -39.891 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: 1 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -401.815803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.815803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.815803 (E_RNA) where: Base-Base interactions energy: -276.443 where: short stacking energy: -118.393 Base-Backbone interact. energy: -0.780 local terms energy: -124.592863 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -294.079339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.079339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.079339 (E_RNA) where: Base-Base interactions energy: -180.075 where: short stacking energy: -74.176 Base-Backbone interact. energy: -0.526 local terms energy: -113.477853 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -225.807906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.807906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.807906 (E_RNA) where: Base-Base interactions energy: -111.625 where: short stacking energy: -62.264 Base-Backbone interact. energy: -0.362 local terms energy: -113.820712 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -10.480 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: 7 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -199.160586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.160586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.160586 (E_RNA) where: Base-Base interactions energy: -105.773 where: short stacking energy: -58.934 Base-Backbone interact. energy: -0.428 local terms energy: -92.959546 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -142.381827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.381827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.381827 (E_RNA) where: Base-Base interactions energy: -51.603 where: short stacking energy: -40.946 Base-Backbone interact. energy: -0.100 local terms energy: -90.678431 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -0.745 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: 5 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -141.028384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.028384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.028384 (E_RNA) where: Base-Base interactions energy: -46.607 where: short stacking energy: -35.058 Base-Backbone interact. energy: -1.163 local terms energy: -94.068685 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -118.397921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.397921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.397921 (E_RNA) where: Base-Base interactions energy: -32.518 where: short stacking energy: -29.650 Base-Backbone interact. energy: -0.137 local terms energy: -85.742852 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: 5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -401.128979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.128979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.128979 (E_RNA) where: Base-Base interactions energy: -249.311 where: short stacking energy: -121.831 Base-Backbone interact. energy: -0.002 local terms energy: -151.816279 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -32.000 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: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -391.481121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.481121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.481121 (E_RNA) where: Base-Base interactions energy: -250.543 where: short stacking energy: -99.269 Base-Backbone interact. energy: -0.171 local terms energy: -140.815744 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -299.152899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.152899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.152899 (E_RNA) where: Base-Base interactions energy: -200.526 where: short stacking energy: -94.938 Base-Backbone interact. energy: -0.021 local terms energy: -98.606123 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -221.045707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.045707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.045707 (E_RNA) where: Base-Base interactions energy: -121.268 where: short stacking energy: -63.648 Base-Backbone interact. energy: -0.655 local terms energy: -99.122779 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -2.034 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: 7 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -211.273442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.273442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.273442 (E_RNA) where: Base-Base interactions energy: -106.192 where: short stacking energy: -46.815 Base-Backbone interact. energy: 1.172 local terms energy: -106.253540 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -143.463681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.463681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.463681 (E_RNA) where: Base-Base interactions energy: -46.225 where: short stacking energy: -42.848 Base-Backbone interact. energy: -0.979 local terms energy: -96.259936 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -125.123249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.123249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.123249 (E_RNA) where: Base-Base interactions energy: -46.740 where: short stacking energy: -37.369 Base-Backbone interact. energy: -0.354 local terms energy: -78.029708 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: 4.859 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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -127.014823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.014823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.014823 (E_RNA) where: Base-Base interactions energy: -46.206 where: short stacking energy: -37.826 Base-Backbone interact. energy: -1.247 local terms energy: -79.561932 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: 4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -394.912920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.912920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.912920 (E_RNA) where: Base-Base interactions energy: -257.265 where: short stacking energy: -119.987 Base-Backbone interact. energy: -0.011 local terms energy: -137.636868 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -393.746433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.746433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.746433 (E_RNA) where: Base-Base interactions energy: -273.059 where: short stacking energy: -128.305 Base-Backbone interact. energy: 0.982 local terms energy: -121.668974 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -25.299 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: 4 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -326.740118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.740118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.740118 (E_RNA) where: Base-Base interactions energy: -195.057 where: short stacking energy: -86.535 Base-Backbone interact. energy: -0.925 local terms energy: -130.757607 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -231.435044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.435044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.435044 (E_RNA) where: Base-Base interactions energy: -124.503 where: short stacking energy: -70.195 Base-Backbone interact. energy: 2.950 local terms energy: -109.882066 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -233.250259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.250259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.250259 (E_RNA) where: Base-Base interactions energy: -121.445 where: short stacking energy: -71.109 Base-Backbone interact. energy: 0.158 local terms energy: -111.963057 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -148.575624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.575624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.575624 (E_RNA) where: Base-Base interactions energy: -45.529 where: short stacking energy: -33.189 Base-Backbone interact. energy: 1.464 local terms energy: -105.799398 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -135.553441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.553441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.553441 (E_RNA) where: Base-Base interactions energy: -43.679 where: short stacking energy: -37.593 Base-Backbone interact. energy: -0.650 local terms energy: -91.224799 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: 7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -118.895488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.895488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.895488 (E_RNA) where: Base-Base interactions energy: -38.891 where: short stacking energy: -30.902 Base-Backbone interact. energy: -0.241 local terms energy: -79.763907 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -16.312 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: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -395.727798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.727798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.727798 (E_RNA) where: Base-Base interactions energy: -257.789 where: short stacking energy: -111.036 Base-Backbone interact. energy: -0.894 local terms energy: -137.044729 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -397.453851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.453851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.453851 (E_RNA) where: Base-Base interactions energy: -259.180 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.422 local terms energy: -137.851702 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -328.535970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.535970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.535970 (E_RNA) where: Base-Base interactions energy: -198.275 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.664 local terms energy: -129.597385 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -18.204 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: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -222.998824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.998824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.998824 (E_RNA) where: Base-Base interactions energy: -121.773 where: short stacking energy: -71.446 Base-Backbone interact. energy: -1.328 local terms energy: -99.897587 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -234.260073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.260073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.260073 (E_RNA) where: Base-Base interactions energy: -128.606 where: short stacking energy: -83.885 Base-Backbone interact. energy: -0.265 local terms energy: -105.389263 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -12.756 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: 5 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -156.437889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.437889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.437889 (E_RNA) where: Base-Base interactions energy: -55.580 where: short stacking energy: -42.854 Base-Backbone interact. energy: 0.439 local terms energy: -101.296576 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: 3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -122.425740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.425740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.425740 (E_RNA) where: Base-Base interactions energy: -50.728 where: short stacking energy: -36.777 Base-Backbone interact. energy: 0.235 local terms energy: -71.933372 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: 3.615 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: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -126.017198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.017198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.017198 (E_RNA) where: Base-Base interactions energy: -38.754 where: short stacking energy: -29.374 Base-Backbone interact. energy: 0.324 local terms energy: -87.587440 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -396.884593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.884593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.884593 (E_RNA) where: Base-Base interactions energy: -258.030 where: short stacking energy: -112.144 Base-Backbone interact. energy: -0.029 local terms energy: -138.826425 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -26.521 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: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -328.392591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.392591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.392591 (E_RNA) where: Base-Base interactions energy: -216.587 where: short stacking energy: -103.982 Base-Backbone interact. energy: -0.856 local terms energy: -110.949314 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -19.904 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: 1 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -372.069762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.069762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.069762 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -96.593 Base-Backbone interact. energy: -0.444 local terms energy: -122.767579 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -235.801603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.801603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.801603 (E_RNA) where: Base-Base interactions energy: -118.821 where: short stacking energy: -70.882 Base-Backbone interact. energy: -0.606 local terms energy: -116.374376 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -245.543685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.543685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.543685 (E_RNA) where: Base-Base interactions energy: -142.603 where: short stacking energy: -64.631 Base-Backbone interact. energy: -1.000 local terms energy: -101.940551 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -12.314 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: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -136.198588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.198588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.198588 (E_RNA) where: Base-Base interactions energy: -47.034 where: short stacking energy: -44.069 Base-Backbone interact. energy: -0.636 local terms energy: -88.870539 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -127.078483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.078483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.078483 (E_RNA) where: Base-Base interactions energy: -47.249 where: short stacking energy: -34.583 Base-Backbone interact. energy: -0.468 local terms energy: -79.361149 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: 3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -113.723976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.723976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.723976 (E_RNA) where: Base-Base interactions energy: -35.356 where: short stacking energy: -23.257 Base-Backbone interact. energy: -1.777 local terms energy: -77.536929 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: 5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -415.067839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.067839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.067839 (E_RNA) where: Base-Base interactions energy: -279.218 where: short stacking energy: -117.287 Base-Backbone interact. energy: 1.365 local terms energy: -137.215221 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -324.930901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.930901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.930901 (E_RNA) where: Base-Base interactions energy: -205.757 where: short stacking energy: -97.719 Base-Backbone interact. energy: -0.661 local terms energy: -118.547299 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -21.226 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: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -358.180870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.180870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.180870 (E_RNA) where: Base-Base interactions energy: -235.465 where: short stacking energy: -95.050 Base-Backbone interact. energy: 0.805 local terms energy: -123.520888 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -217.366647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.366647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.366647 (E_RNA) where: Base-Base interactions energy: -114.152 where: short stacking energy: -74.067 Base-Backbone interact. energy: -0.590 local terms energy: -102.624636 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -7.830 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: 2 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -242.324003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.324003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.324003 (E_RNA) where: Base-Base interactions energy: -143.110 where: short stacking energy: -63.311 Base-Backbone interact. energy: -0.639 local terms energy: -98.574641 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -148.586737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.586737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.586737 (E_RNA) where: Base-Base interactions energy: -57.461 where: short stacking energy: -43.156 Base-Backbone interact. energy: 0.432 local terms energy: -91.557402 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: 4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -159.097553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.097553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.097553 (E_RNA) where: Base-Base interactions energy: -64.824 where: short stacking energy: -58.026 Base-Backbone interact. energy: 2.453 local terms energy: -96.726703 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -2.355 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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -117.462716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.462716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.462716 (E_RNA) where: Base-Base interactions energy: -38.878 where: short stacking energy: -35.642 Base-Backbone interact. energy: 0.184 local terms energy: -80.490072 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: 5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -415.174574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.174574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.174574 (E_RNA) where: Base-Base interactions energy: -282.919 where: short stacking energy: -119.603 Base-Backbone interact. energy: 0.639 local terms energy: -132.894709 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -29.370 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: 1 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -366.007318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.007318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.007318 (E_RNA) where: Base-Base interactions energy: -244.684 where: short stacking energy: -103.739 Base-Backbone interact. energy: -1.066 local terms energy: -120.257242 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -19.552 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: 4 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -326.032563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.032563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.032563 (E_RNA) where: Base-Base interactions energy: -201.591 where: short stacking energy: -95.755 Base-Backbone interact. energy: -1.237 local terms energy: -123.205084 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -20.630 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: 2 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -231.455529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.455529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.455529 (E_RNA) where: Base-Base interactions energy: -127.341 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.973 local terms energy: -103.142101 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -209.876030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.876030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.876030 (E_RNA) where: Base-Base interactions energy: -107.659 where: short stacking energy: -61.816 Base-Backbone interact. energy: 0.660 local terms energy: -102.877968 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -157.254014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.254014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.254014 (E_RNA) where: Base-Base interactions energy: -75.271 where: short stacking energy: -63.361 Base-Backbone interact. energy: 3.012 local terms energy: -85.868144 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -134.955159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.955159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.955159 (E_RNA) where: Base-Base interactions energy: -58.417 where: short stacking energy: -39.754 Base-Backbone interact. energy: 0.164 local terms energy: -76.702445 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: 0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -122.719215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.719215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.719215 (E_RNA) where: Base-Base interactions energy: -40.952 where: short stacking energy: -31.286 Base-Backbone interact. energy: -1.323 local terms energy: -80.444372 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: 5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -398.336724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.336724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.336724 (E_RNA) where: Base-Base interactions energy: -259.031 where: short stacking energy: -118.655 Base-Backbone interact. energy: -0.140 local terms energy: -139.166029 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -364.550867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.550867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.550867 (E_RNA) where: Base-Base interactions energy: -244.012 where: short stacking energy: -97.403 Base-Backbone interact. energy: -0.190 local terms energy: -120.348546 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -319.549083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.549083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.549083 (E_RNA) where: Base-Base interactions energy: -206.023 where: short stacking energy: -99.077 Base-Backbone interact. energy: -1.289 local terms energy: -112.236810 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -23.264 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: 2 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -262.313966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.313966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.313966 (E_RNA) where: Base-Base interactions energy: -149.411 where: short stacking energy: -70.253 Base-Backbone interact. energy: 0.411 local terms energy: -113.314778 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -175.515854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.515854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.515854 (E_RNA) where: Base-Base interactions energy: -79.443 where: short stacking energy: -74.755 Base-Backbone interact. energy: -1.323 local terms energy: -96.509926 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -204.470522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.470522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.470522 (E_RNA) where: Base-Base interactions energy: -104.016 where: short stacking energy: -56.009 Base-Backbone interact. energy: 0.090 local terms energy: -100.543814 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -120.505172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.505172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.505172 (E_RNA) where: Base-Base interactions energy: -36.328 where: short stacking energy: -35.125 Base-Backbone interact. energy: -0.994 local terms energy: -83.901560 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: 8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -125.176013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.176013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.176013 (E_RNA) where: Base-Base interactions energy: -44.505 where: short stacking energy: -22.634 Base-Backbone interact. energy: 0.678 local terms energy: -81.695220 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -12.246 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: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -404.272311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.272311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.272311 (E_RNA) where: Base-Base interactions energy: -266.813 where: short stacking energy: -116.748 Base-Backbone interact. energy: 0.341 local terms energy: -137.800117 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -29.148 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -324.113589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.113589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.113589 (E_RNA) where: Base-Base interactions energy: -201.664 where: short stacking energy: -94.890 Base-Backbone interact. energy: -0.817 local terms energy: -121.632655 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -354.274075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.274075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.274075 (E_RNA) where: Base-Base interactions energy: -246.571 where: short stacking energy: -95.590 Base-Backbone interact. energy: -0.141 local terms energy: -107.562890 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -240.789619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.789619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.789619 (E_RNA) where: Base-Base interactions energy: -130.692 where: short stacking energy: -70.100 Base-Backbone interact. energy: 0.733 local terms energy: -110.831107 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -193.181947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.181947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.181947 (E_RNA) where: Base-Base interactions energy: -73.582 where: short stacking energy: -59.423 Base-Backbone interact. energy: -0.389 local terms energy: -119.210766 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -9.484 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: 7 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -209.178992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.178992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.178992 (E_RNA) where: Base-Base interactions energy: -111.799 where: short stacking energy: -57.739 Base-Backbone interact. energy: 1.794 local terms energy: -99.174118 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -2.670 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: 3 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -137.110136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.110136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.110136 (E_RNA) where: Base-Base interactions energy: -53.433 where: short stacking energy: -34.154 Base-Backbone interact. energy: -1.090 local terms energy: -82.586653 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: 14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -127.161433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.161433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.161433 (E_RNA) where: Base-Base interactions energy: -61.396 where: short stacking energy: -44.228 Base-Backbone interact. energy: 0.716 local terms energy: -66.482183 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: 10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -394.690365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.690365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.690365 (E_RNA) where: Base-Base interactions energy: -270.449 where: short stacking energy: -111.096 Base-Backbone interact. energy: 0.887 local terms energy: -125.128376 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -333.297815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.297815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.297815 (E_RNA) where: Base-Base interactions energy: -206.894 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.385 local terms energy: -126.018307 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -16.446 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: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -368.742522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.742522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.742522 (E_RNA) where: Base-Base interactions energy: -251.076 where: short stacking energy: -112.576 Base-Backbone interact. energy: -0.124 local terms energy: -117.543162 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -250.902668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.902668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.902668 (E_RNA) where: Base-Base interactions energy: -147.817 where: short stacking energy: -69.179 Base-Backbone interact. energy: -1.054 local terms energy: -102.032086 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -16.268 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: 7 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -206.770413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.770413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.770413 (E_RNA) where: Base-Base interactions energy: -114.921 where: short stacking energy: -53.934 Base-Backbone interact. energy: -1.102 local terms energy: -90.746956 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: 5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -143.636645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.636645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.636645 (E_RNA) where: Base-Base interactions energy: -47.760 where: short stacking energy: -44.999 Base-Backbone interact. energy: -0.463 local terms energy: -96.859444 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -15.048 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: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -136.818967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.818967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.818967 (E_RNA) where: Base-Base interactions energy: -48.800 where: short stacking energy: -44.802 Base-Backbone interact. energy: 3.168 local terms energy: -91.186889 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: 2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -117.376871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.376871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.376871 (E_RNA) where: Base-Base interactions energy: -55.726 where: short stacking energy: -36.117 Base-Backbone interact. energy: 1.170 local terms energy: -63.376135 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: 8.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -402.723429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.723429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.723429 (E_RNA) where: Base-Base interactions energy: -266.341 where: short stacking energy: -102.547 Base-Backbone interact. energy: -0.232 local terms energy: -136.150161 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -369.102011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.102011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.102011 (E_RNA) where: Base-Base interactions energy: -254.229 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.231 local terms energy: -114.901084 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -309.181288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.181288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.181288 (E_RNA) where: Base-Base interactions energy: -187.685 where: short stacking energy: -93.477 Base-Backbone interact. energy: 0.777 local terms energy: -122.273758 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -245.068398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.068398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.068398 (E_RNA) where: Base-Base interactions energy: -138.345 where: short stacking energy: -78.354 Base-Backbone interact. energy: 0.259 local terms energy: -106.981832 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -215.910495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.910495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.910495 (E_RNA) where: Base-Base interactions energy: -115.518 where: short stacking energy: -53.527 Base-Backbone interact. energy: -0.663 local terms energy: -99.730328 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -151.114545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.114545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.114545 (E_RNA) where: Base-Base interactions energy: -54.573 where: short stacking energy: -39.943 Base-Backbone interact. energy: -0.415 local terms energy: -96.474963 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: 0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -146.757912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.757912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.757912 (E_RNA) where: Base-Base interactions energy: -50.942 where: short stacking energy: -29.186 Base-Backbone interact. energy: -0.473 local terms energy: -97.214212 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -114.726934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.726934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.726934 (E_RNA) where: Base-Base interactions energy: -30.793 where: short stacking energy: -31.331 Base-Backbone interact. energy: -0.481 local terms energy: -83.452896 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: 4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -409.323080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.323080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.323080 (E_RNA) where: Base-Base interactions energy: -261.784 where: short stacking energy: -122.282 Base-Backbone interact. energy: -0.866 local terms energy: -146.672777 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -382.764289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.764289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.764289 (E_RNA) where: Base-Base interactions energy: -244.512 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.217 local terms energy: -138.596201 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -296.457355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.457355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.457355 (E_RNA) where: Base-Base interactions energy: -184.080 where: short stacking energy: -85.434 Base-Backbone interact. energy: -0.247 local terms energy: -112.129610 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -238.907514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.907514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.907514 (E_RNA) where: Base-Base interactions energy: -140.937 where: short stacking energy: -59.365 Base-Backbone interact. energy: -0.495 local terms energy: -97.475492 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -19.232 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: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -201.513951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.513951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.513951 (E_RNA) where: Base-Base interactions energy: -107.456 where: short stacking energy: -54.420 Base-Backbone interact. energy: -0.238 local terms energy: -93.819107 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -130.578829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.578829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.578829 (E_RNA) where: Base-Base interactions energy: -38.295 where: short stacking energy: -24.125 Base-Backbone interact. energy: -0.304 local terms energy: -91.979994 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: 4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -117.409441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.409441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.409441 (E_RNA) where: Base-Base interactions energy: -44.119 where: short stacking energy: -27.430 Base-Backbone interact. energy: -0.816 local terms energy: -72.474145 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: 6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -117.097068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.097068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.097068 (E_RNA) where: Base-Base interactions energy: -35.172 where: short stacking energy: -31.288 Base-Backbone interact. energy: -0.409 local terms energy: -82.831572 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: 5.437 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: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -410.510776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.510776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.510776 (E_RNA) where: Base-Base interactions energy: -263.855 where: short stacking energy: -121.512 Base-Backbone interact. energy: -0.452 local terms energy: -146.202819 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -33.768 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: 1 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -390.645892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.645892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.645892 (E_RNA) where: Base-Base interactions energy: -259.117 where: short stacking energy: -113.697 Base-Backbone interact. energy: 0.153 local terms energy: -131.681796 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -31.060 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: 4 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -314.502342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.502342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.502342 (E_RNA) where: Base-Base interactions energy: -191.265 where: short stacking energy: -79.032 Base-Backbone interact. energy: -0.119 local terms energy: -123.118254 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -259.566610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.566610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.566610 (E_RNA) where: Base-Base interactions energy: -146.143 where: short stacking energy: -69.162 Base-Backbone interact. energy: 1.399 local terms energy: -114.822696 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.770 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -218.750018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.750018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.750018 (E_RNA) where: Base-Base interactions energy: -122.734 where: short stacking energy: -58.009 Base-Backbone interact. energy: -0.500 local terms energy: -95.516881 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -9.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -135.527348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.527348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.527348 (E_RNA) where: Base-Base interactions energy: -57.255 where: short stacking energy: -37.686 Base-Backbone interact. energy: -0.872 local terms energy: -77.400938 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: 2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -117.617166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.617166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.617166 (E_RNA) where: Base-Base interactions energy: -31.942 where: short stacking energy: -29.542 Base-Backbone interact. energy: -0.862 local terms energy: -84.813667 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: 5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -112.808046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.808046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.808046 (E_RNA) where: Base-Base interactions energy: -29.659 where: short stacking energy: -29.659 Base-Backbone interact. energy: 0.732 local terms energy: -83.881446 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: 6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -421.669943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.669943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.669943 (E_RNA) where: Base-Base interactions energy: -276.082 where: short stacking energy: -126.763 Base-Backbone interact. energy: 1.278 local terms energy: -146.865978 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -398.189930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.189930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.189930 (E_RNA) where: Base-Base interactions energy: -258.113 where: short stacking energy: -108.112 Base-Backbone interact. energy: -0.215 local terms energy: -140.109683 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -288.037830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.037830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.037830 (E_RNA) where: Base-Base interactions energy: -172.238 where: short stacking energy: -78.681 Base-Backbone interact. energy: -0.101 local terms energy: -115.698767 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -10.734 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: 4 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -305.526378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.526378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.526378 (E_RNA) where: Base-Base interactions energy: -196.932 where: short stacking energy: -79.952 Base-Backbone interact. energy: -0.648 local terms energy: -107.946182 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -12.609 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: 118 Temperature: 1.157143 Total energy: -219.693821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.693821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.693821 (E_RNA) where: Base-Base interactions energy: -114.143 where: short stacking energy: -82.840 Base-Backbone interact. energy: 1.021 local terms energy: -106.571950 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -15.818 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: 6 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -142.952552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.952552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.952552 (E_RNA) where: Base-Base interactions energy: -54.299 where: short stacking energy: -33.637 Base-Backbone interact. energy: 0.269 local terms energy: -88.922451 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: 5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -124.051624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.051624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.051624 (E_RNA) where: Base-Base interactions energy: -35.581 where: short stacking energy: -31.872 Base-Backbone interact. energy: -0.484 local terms energy: -87.986365 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: 5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -125.861552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.861552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.861552 (E_RNA) where: Base-Base interactions energy: -37.546 where: short stacking energy: -29.431 Base-Backbone interact. energy: 1.815 local terms energy: -90.130368 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: 5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -400.403297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.403297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.403297 (E_RNA) where: Base-Base interactions energy: -275.606 where: short stacking energy: -114.609 Base-Backbone interact. energy: 1.886 local terms energy: -126.682417 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -27.472 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: 1 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -394.202855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.202855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.202855 (E_RNA) where: Base-Base interactions energy: -258.221 where: short stacking energy: -108.283 Base-Backbone interact. energy: 0.731 local terms energy: -136.713094 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -286.007725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.007725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.007725 (E_RNA) where: Base-Base interactions energy: -162.757 where: short stacking energy: -66.699 Base-Backbone interact. energy: 0.320 local terms energy: -123.570375 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -19.613 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: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -322.545659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.545659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.545659 (E_RNA) where: Base-Base interactions energy: -197.197 where: short stacking energy: -91.649 Base-Backbone interact. energy: -0.382 local terms energy: -125.275882 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -192.848436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.848436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.848436 (E_RNA) where: Base-Base interactions energy: -100.377 where: short stacking energy: -60.137 Base-Backbone interact. energy: -0.196 local terms energy: -92.274996 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -144.668042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.668042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.668042 (E_RNA) where: Base-Base interactions energy: -50.017 where: short stacking energy: -28.816 Base-Backbone interact. energy: 0.414 local terms energy: -96.411482 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: 4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -131.039816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.039816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.039816 (E_RNA) where: Base-Base interactions energy: -53.183 where: short stacking energy: -32.170 Base-Backbone interact. energy: -1.182 local terms energy: -76.674283 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: 4.446 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: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -125.790889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.790889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.790889 (E_RNA) where: Base-Base interactions energy: -59.355 where: short stacking energy: -34.753 Base-Backbone interact. energy: 1.128 local terms energy: -67.563901 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: 12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -410.781314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.781314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.781314 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -120.391 Base-Backbone interact. energy: -1.818 local terms energy: -144.283981 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -400.158198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.158198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.158198 (E_RNA) where: Base-Base interactions energy: -270.458 where: short stacking energy: -118.015 Base-Backbone interact. energy: -0.020 local terms energy: -129.680218 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -27.562 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: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -313.683910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.683910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.683910 (E_RNA) where: Base-Base interactions energy: -195.053 where: short stacking energy: -89.820 Base-Backbone interact. energy: -2.042 local terms energy: -116.589121 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -15.447 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: 120 Temperature: 1.092857 Total energy: -276.237333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.237333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.237333 (E_RNA) where: Base-Base interactions energy: -164.215 where: short stacking energy: -55.439 Base-Backbone interact. energy: 0.450 local terms energy: -112.472419 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -13.611 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: 7 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -193.753456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.753456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.753456 (E_RNA) where: Base-Base interactions energy: -100.785 where: short stacking energy: -57.819 Base-Backbone interact. energy: 0.078 local terms energy: -93.046834 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -137.289219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.289219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.289219 (E_RNA) where: Base-Base interactions energy: -51.254 where: short stacking energy: -33.344 Base-Backbone interact. energy: -0.538 local terms energy: -85.496532 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -134.291058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.291058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.291058 (E_RNA) where: Base-Base interactions energy: -43.357 where: short stacking energy: -41.595 Base-Backbone interact. energy: 1.074 local terms energy: -92.008309 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: 4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -116.631989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.631989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.631989 (E_RNA) where: Base-Base interactions energy: -33.907 where: short stacking energy: -24.497 Base-Backbone interact. energy: -1.938 local terms energy: -80.786806 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -1.387 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: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -389.994007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.994007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.994007 (E_RNA) where: Base-Base interactions energy: -261.869 where: short stacking energy: -114.238 Base-Backbone interact. energy: -1.020 local terms energy: -127.105356 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -422.205758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.205758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.205758 (E_RNA) where: Base-Base interactions energy: -279.121 where: short stacking energy: -122.481 Base-Backbone interact. energy: 0.479 local terms energy: -143.563892 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -340.237635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.237635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.237635 (E_RNA) where: Base-Base interactions energy: -215.430 where: short stacking energy: -90.419 Base-Backbone interact. energy: -1.123 local terms energy: -123.684230 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -21.299 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: 2 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -274.783827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.783827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.783827 (E_RNA) where: Base-Base interactions energy: -161.332 where: short stacking energy: -71.494 Base-Backbone interact. energy: -1.016 local terms energy: -112.435709 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -190.755832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.755832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.755832 (E_RNA) where: Base-Base interactions energy: -96.827 where: short stacking energy: -51.297 Base-Backbone interact. energy: 1.066 local terms energy: -94.994335 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -136.889362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.889362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.889362 (E_RNA) where: Base-Base interactions energy: -51.772 where: short stacking energy: -33.771 Base-Backbone interact. energy: -1.105 local terms energy: -84.012474 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -157.069461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.069461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.069461 (E_RNA) where: Base-Base interactions energy: -65.057 where: short stacking energy: -41.425 Base-Backbone interact. energy: 0.150 local terms energy: -92.161796 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: 1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -127.308516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.308516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.308516 (E_RNA) where: Base-Base interactions energy: -54.577 where: short stacking energy: -40.093 Base-Backbone interact. energy: -1.798 local terms energy: -70.933956 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: 6.263 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: 122 Temperature: 0.900000 Total energy: -428.661994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.661994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.661994 (E_RNA) where: Base-Base interactions energy: -289.575 where: short stacking energy: -129.421 Base-Backbone interact. energy: -0.051 local terms energy: -139.246666 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -384.037239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.037239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.037239 (E_RNA) where: Base-Base interactions energy: -230.915 where: short stacking energy: -111.073 Base-Backbone interact. energy: -1.066 local terms energy: -152.056697 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -339.475028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.475028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.475028 (E_RNA) where: Base-Base interactions energy: -215.623 where: short stacking energy: -84.705 Base-Backbone interact. energy: -0.805 local terms energy: -123.047386 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -257.178650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.178650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.178650 (E_RNA) where: Base-Base interactions energy: -144.130 where: short stacking energy: -70.357 Base-Backbone interact. energy: -1.055 local terms energy: -111.993477 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -10.267 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: 7 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -211.031035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.031035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.031035 (E_RNA) where: Base-Base interactions energy: -94.162 where: short stacking energy: -61.102 Base-Backbone interact. energy: -0.122 local terms energy: -116.747006 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -138.454758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.454758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.454758 (E_RNA) where: Base-Base interactions energy: -60.123 where: short stacking energy: -55.224 Base-Backbone interact. energy: -0.367 local terms energy: -77.964544 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -16.465 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -146.734552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.734552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.734552 (E_RNA) where: Base-Base interactions energy: -52.002 where: short stacking energy: -43.830 Base-Backbone interact. energy: -0.471 local terms energy: -94.261616 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -135.688176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.688176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.688176 (E_RNA) where: Base-Base interactions energy: -55.622 where: short stacking energy: -35.146 Base-Backbone interact. energy: -1.485 local terms energy: -80.785798 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -1.240 tors. eta vs tors. theta energy: 4.708 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: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -417.105756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.105756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.105756 (E_RNA) where: Base-Base interactions energy: -280.316 where: short stacking energy: -112.285 Base-Backbone interact. energy: -0.675 local terms energy: -136.964882 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -373.369355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.369355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.369355 (E_RNA) where: Base-Base interactions energy: -237.534 where: short stacking energy: -125.053 Base-Backbone interact. energy: -0.147 local terms energy: -135.688477 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -351.633925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.633925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.633925 (E_RNA) where: Base-Base interactions energy: -229.861 where: short stacking energy: -100.579 Base-Backbone interact. energy: -0.338 local terms energy: -121.662717 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -250.767191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.767191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.767191 (E_RNA) where: Base-Base interactions energy: -145.412 where: short stacking energy: -71.828 Base-Backbone interact. energy: 1.170 local terms energy: -106.525567 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -13.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -207.005077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.005077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.005077 (E_RNA) where: Base-Base interactions energy: -107.670 where: short stacking energy: -62.625 Base-Backbone interact. energy: 1.854 local terms energy: -101.189222 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -136.160183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.160183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.160183 (E_RNA) where: Base-Base interactions energy: -49.938 where: short stacking energy: -45.813 Base-Backbone interact. energy: -0.617 local terms energy: -85.605082 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: 7.161 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: 3 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -112.467690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.467690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.467690 (E_RNA) where: Base-Base interactions energy: -41.196 where: short stacking energy: -27.339 Base-Backbone interact. energy: -0.731 local terms energy: -70.541448 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: 7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -126.108320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.108320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.108320 (E_RNA) where: Base-Base interactions energy: -44.760 where: short stacking energy: -26.084 Base-Backbone interact. energy: -1.221 local terms energy: -80.126793 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: 9.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -429.651594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.651594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.651594 (E_RNA) where: Base-Base interactions energy: -305.483 where: short stacking energy: -120.699 Base-Backbone interact. energy: 0.167 local terms energy: -124.378708 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -15.543 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: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -361.514308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.514308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.514308 (E_RNA) where: Base-Base interactions energy: -227.176 where: short stacking energy: -109.628 Base-Backbone interact. energy: -0.601 local terms energy: -133.736541 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -26.548 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: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -344.582199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.582199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.582199 (E_RNA) where: Base-Base interactions energy: -217.978 where: short stacking energy: -94.539 Base-Backbone interact. energy: -0.614 local terms energy: -125.989683 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -240.118706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.118706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.118706 (E_RNA) where: Base-Base interactions energy: -137.801 where: short stacking energy: -73.133 Base-Backbone interact. energy: 4.752 local terms energy: -107.069175 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -201.668943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.668943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.668943 (E_RNA) where: Base-Base interactions energy: -108.896 where: short stacking energy: -52.480 Base-Backbone interact. energy: -0.044 local terms energy: -93.415817 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: 1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -138.107984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.107984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.107984 (E_RNA) where: Base-Base interactions energy: -47.995 where: short stacking energy: -35.715 Base-Backbone interact. energy: -0.986 local terms energy: -89.126629 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: 5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -176.341820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.341820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.341820 (E_RNA) where: Base-Base interactions energy: -102.313 where: short stacking energy: -47.224 Base-Backbone interact. energy: 0.171 local terms energy: -74.199726 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: 0.187 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: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -117.637648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.637648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.637648 (E_RNA) where: Base-Base interactions energy: -33.050 where: short stacking energy: -27.915 Base-Backbone interact. energy: -0.540 local terms energy: -84.047418 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: 7.618 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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -417.161364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.161364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.161364 (E_RNA) where: Base-Base interactions energy: -279.844 where: short stacking energy: -114.441 Base-Backbone interact. energy: -0.459 local terms energy: -137.199601 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -357.093112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.093112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.093112 (E_RNA) where: Base-Base interactions energy: -227.411 where: short stacking energy: -104.635 Base-Backbone interact. energy: 0.011 local terms energy: -129.692953 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -21.629 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: 4 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -349.848566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.848566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.848566 (E_RNA) where: Base-Base interactions energy: -235.430 where: short stacking energy: -103.008 Base-Backbone interact. energy: 0.367 local terms energy: -114.785812 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -263.450222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.450222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.450222 (E_RNA) where: Base-Base interactions energy: -156.164 where: short stacking energy: -69.280 Base-Backbone interact. energy: 0.825 local terms energy: -108.111841 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -12.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -185.406960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.406960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.406960 (E_RNA) where: Base-Base interactions energy: -95.460 where: short stacking energy: -53.938 Base-Backbone interact. energy: -0.547 local terms energy: -89.400379 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -12.673 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: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -182.834379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.834379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.834379 (E_RNA) where: Base-Base interactions energy: -98.213 where: short stacking energy: -57.163 Base-Backbone interact. energy: 0.131 local terms energy: -84.752877 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -2.402 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: 125 Temperature: 1.285714 Total energy: -115.921032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.921032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.921032 (E_RNA) where: Base-Base interactions energy: -28.733 where: short stacking energy: -26.561 Base-Backbone interact. energy: -0.433 local terms energy: -86.755325 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: 5.976 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: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -118.178102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.178102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.178102 (E_RNA) where: Base-Base interactions energy: -41.843 where: short stacking energy: -36.761 Base-Backbone interact. energy: -0.391 local terms energy: -75.943679 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: 7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -423.665269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.665269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.665269 (E_RNA) where: Base-Base interactions energy: -285.040 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.872 local terms energy: -139.011912 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -375.778691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.778691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.778691 (E_RNA) where: Base-Base interactions energy: -228.377 where: short stacking energy: -106.819 Base-Backbone interact. energy: -0.289 local terms energy: -147.113052 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -345.699189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.699189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.699189 (E_RNA) where: Base-Base interactions energy: -226.712 where: short stacking energy: -99.178 Base-Backbone interact. energy: 2.416 local terms energy: -121.402474 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -281.128145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.128145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.128145 (E_RNA) where: Base-Base interactions energy: -175.727 where: short stacking energy: -80.384 Base-Backbone interact. energy: -1.162 local terms energy: -104.238697 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -211.494089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.494089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.494089 (E_RNA) where: Base-Base interactions energy: -116.628 where: short stacking energy: -53.362 Base-Backbone interact. energy: -0.907 local terms energy: -93.959715 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -174.781702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.781702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.781702 (E_RNA) where: Base-Base interactions energy: -94.940 where: short stacking energy: -50.128 Base-Backbone interact. energy: -0.610 local terms energy: -79.232009 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: 4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -126.324955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.324955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.324955 (E_RNA) where: Base-Base interactions energy: -47.399 where: short stacking energy: -34.593 Base-Backbone interact. energy: -0.801 local terms energy: -78.124618 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: 5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -115.425073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.425073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.425073 (E_RNA) where: Base-Base interactions energy: -38.439 where: short stacking energy: -34.731 Base-Backbone interact. energy: -2.045 local terms energy: -74.941719 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: 4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -422.312907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.312907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.312907 (E_RNA) where: Base-Base interactions energy: -280.425 where: short stacking energy: -114.896 Base-Backbone interact. energy: -0.024 local terms energy: -141.864227 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -24.353 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: 127 Temperature: 0.964286 Total energy: -382.681253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.681253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.681253 (E_RNA) where: Base-Base interactions energy: -254.078 where: short stacking energy: -119.355 Base-Backbone interact. energy: -0.709 local terms energy: -127.894445 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -350.203564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.203564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.203564 (E_RNA) where: Base-Base interactions energy: -224.480 where: short stacking energy: -96.604 Base-Backbone interact. energy: -0.979 local terms energy: -124.744098 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -275.562599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.562599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.562599 (E_RNA) where: Base-Base interactions energy: -151.595 where: short stacking energy: -80.872 Base-Backbone interact. energy: -0.672 local terms energy: -123.295804 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -224.659995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.659995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.659995 (E_RNA) where: Base-Base interactions energy: -124.238 where: short stacking energy: -66.258 Base-Backbone interact. energy: -0.690 local terms energy: -99.732789 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -168.630477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.630477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.630477 (E_RNA) where: Base-Base interactions energy: -80.777 where: short stacking energy: -43.276 Base-Backbone interact. energy: -0.578 local terms energy: -87.275670 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -126.231901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.231901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.231901 (E_RNA) where: Base-Base interactions energy: -41.749 where: short stacking energy: -36.737 Base-Backbone interact. energy: -0.495 local terms energy: -83.987915 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: 5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -106.060432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.060432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.060432 (E_RNA) where: Base-Base interactions energy: -35.744 where: short stacking energy: -28.914 Base-Backbone interact. energy: 0.451 local terms energy: -71.547025 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -436.275848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.275848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.275848 (E_RNA) where: Base-Base interactions energy: -295.558 where: short stacking energy: -117.706 Base-Backbone interact. energy: -0.576 local terms energy: -141.320176 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -370.015820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.015820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.015820 (E_RNA) where: Base-Base interactions energy: -237.221 where: short stacking energy: -105.271 Base-Backbone interact. energy: 1.088 local terms energy: -133.883041 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -336.688856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.688856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.688856 (E_RNA) where: Base-Base interactions energy: -211.382 where: short stacking energy: -100.871 Base-Backbone interact. energy: 0.399 local terms energy: -125.706259 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -15.899 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: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -261.976207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.976207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.976207 (E_RNA) where: Base-Base interactions energy: -144.904 where: short stacking energy: -75.921 Base-Backbone interact. energy: -0.559 local terms energy: -116.514002 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -8.202 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: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -236.774963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.774963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.774963 (E_RNA) where: Base-Base interactions energy: -129.363 where: short stacking energy: -68.995 Base-Backbone interact. energy: -0.868 local terms energy: -106.543707 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -167.371345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.371345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.371345 (E_RNA) where: Base-Base interactions energy: -86.021 where: short stacking energy: -53.462 Base-Backbone interact. energy: -0.097 local terms energy: -81.253263 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: 4.310 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: 3 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -117.532598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.532598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.532598 (E_RNA) where: Base-Base interactions energy: -36.115 where: short stacking energy: -28.194 Base-Backbone interact. energy: -2.039 local terms energy: -79.378743 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: 9.487 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: 128 Temperature: 1.350000 Total energy: -125.402341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.402341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.402341 (E_RNA) where: Base-Base interactions energy: -55.811 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.356 local terms energy: -69.235143 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -19.495 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -434.715611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.715611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.715611 (E_RNA) where: Base-Base interactions energy: -302.440 where: short stacking energy: -119.433 Base-Backbone interact. energy: -0.321 local terms energy: -131.954705 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -370.281342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.281342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.281342 (E_RNA) where: Base-Base interactions energy: -234.804 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.124 local terms energy: -135.353521 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -340.423003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.423003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.423003 (E_RNA) where: Base-Base interactions energy: -214.606 where: short stacking energy: -103.353 Base-Backbone interact. energy: -0.269 local terms energy: -125.547903 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -19.106 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: 5 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -248.097898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.097898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.097898 (E_RNA) where: Base-Base interactions energy: -129.472 where: short stacking energy: -65.993 Base-Backbone interact. energy: -1.785 local terms energy: -116.840728 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -243.406145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.406145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.406145 (E_RNA) where: Base-Base interactions energy: -148.271 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.658 local terms energy: -94.916084 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -176.500895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.500895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.500895 (E_RNA) where: Base-Base interactions energy: -85.621 where: short stacking energy: -40.542 Base-Backbone interact. energy: 0.511 local terms energy: -91.390622 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: 1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -119.907204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.907204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.907204 (E_RNA) where: Base-Base interactions energy: -42.107 where: short stacking energy: -31.295 Base-Backbone interact. energy: -0.645 local terms energy: -77.155040 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: 4.587 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: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -129.316320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.316320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.316320 (E_RNA) where: Base-Base interactions energy: -40.233 where: short stacking energy: -29.925 Base-Backbone interact. energy: -0.453 local terms energy: -88.630292 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: 0.545 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: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -446.447576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.447576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.447576 (E_RNA) where: Base-Base interactions energy: -310.410 where: short stacking energy: -131.953 Base-Backbone interact. energy: -0.219 local terms energy: -135.818919 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -379.188345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.188345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.188345 (E_RNA) where: Base-Base interactions energy: -250.338 where: short stacking energy: -104.896 Base-Backbone interact. energy: -0.150 local terms energy: -128.700737 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -362.183916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.183916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.183916 (E_RNA) where: Base-Base interactions energy: -237.218 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.291 local terms energy: -125.501018 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -240.811472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.811472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.811472 (E_RNA) where: Base-Base interactions energy: -155.237 where: short stacking energy: -66.437 Base-Backbone interact. energy: -1.777 local terms energy: -83.797018 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -6.821 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: 2 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -259.276552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.276552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.276552 (E_RNA) where: Base-Base interactions energy: -159.425 where: short stacking energy: -72.852 Base-Backbone interact. energy: 0.282 local terms energy: -102.094656 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -178.643724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.643724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.643724 (E_RNA) where: Base-Base interactions energy: -85.578 where: short stacking energy: -42.592 Base-Backbone interact. energy: 1.392 local terms energy: -94.457790 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -123.602470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.602470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.602470 (E_RNA) where: Base-Base interactions energy: -50.568 where: short stacking energy: -39.737 Base-Backbone interact. energy: -0.145 local terms energy: -72.889223 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: 9.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -127.123982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.123982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.123982 (E_RNA) where: Base-Base interactions energy: -39.198 where: short stacking energy: -31.249 Base-Backbone interact. energy: -0.277 local terms energy: -87.648756 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -441.768414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.768414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.768414 (E_RNA) where: Base-Base interactions energy: -303.639 where: short stacking energy: -124.323 Base-Backbone interact. energy: -0.451 local terms energy: -137.977870 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -359.806510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.806510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.806510 (E_RNA) where: Base-Base interactions energy: -236.675 where: short stacking energy: -96.412 Base-Backbone interact. energy: -0.126 local terms energy: -123.005622 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -354.612336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.612336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.612336 (E_RNA) where: Base-Base interactions energy: -230.086 where: short stacking energy: -112.711 Base-Backbone interact. energy: -0.136 local terms energy: -125.113659 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -223.824868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.824868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.824868 (E_RNA) where: Base-Base interactions energy: -119.176 where: short stacking energy: -53.355 Base-Backbone interact. energy: -2.776 local terms energy: -103.525757 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -237.691692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.691692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.691692 (E_RNA) where: Base-Base interactions energy: -152.301 where: short stacking energy: -72.893 Base-Backbone interact. energy: -0.529 local terms energy: -84.862252 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -4.893 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: 7 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -166.232295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.232295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.232295 (E_RNA) where: Base-Base interactions energy: -74.914 where: short stacking energy: -38.383 Base-Backbone interact. energy: -0.411 local terms energy: -90.907870 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -7.048 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: 3 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -111.245049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.245049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.245049 (E_RNA) where: Base-Base interactions energy: -43.141 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.556 local terms energy: -67.548444 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: 6.639 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: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -119.529881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.529881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.529881 (E_RNA) where: Base-Base interactions energy: -41.811 where: short stacking energy: -27.902 Base-Backbone interact. energy: -1.598 local terms energy: -76.285118 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: 2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -450.771190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.771190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.771190 (E_RNA) where: Base-Base interactions energy: -305.355 where: short stacking energy: -128.979 Base-Backbone interact. energy: -0.928 local terms energy: -144.488480 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -370.458005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.458005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.458005 (E_RNA) where: Base-Base interactions energy: -245.252 where: short stacking energy: -105.181 Base-Backbone interact. energy: -0.067 local terms energy: -125.139485 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -328.919559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.919559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.919559 (E_RNA) where: Base-Base interactions energy: -213.885 where: short stacking energy: -97.493 Base-Backbone interact. energy: 0.665 local terms energy: -115.699426 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -12.725 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: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -259.820278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.820278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.820278 (E_RNA) where: Base-Base interactions energy: -160.032 where: short stacking energy: -74.086 Base-Backbone interact. energy: -0.271 local terms energy: -99.517119 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -256.283115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.283115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.283115 (E_RNA) where: Base-Base interactions energy: -149.012 where: short stacking energy: -65.723 Base-Backbone interact. energy: -0.639 local terms energy: -106.631857 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -141.905952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.905952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.905952 (E_RNA) where: Base-Base interactions energy: -46.937 where: short stacking energy: -34.648 Base-Backbone interact. energy: -0.033 local terms energy: -96.692608 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -138.943439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.943439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.943439 (E_RNA) where: Base-Base interactions energy: -58.893 where: short stacking energy: -25.839 Base-Backbone interact. energy: -0.871 local terms energy: -79.179549 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: 11.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -110.677963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.677963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.677963 (E_RNA) where: Base-Base interactions energy: -25.855 where: short stacking energy: -22.184 Base-Backbone interact. energy: 0.430 local terms energy: -85.462876 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: 8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -447.385753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.385753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.385753 (E_RNA) where: Base-Base interactions energy: -302.270 where: short stacking energy: -119.068 Base-Backbone interact. energy: -0.252 local terms energy: -144.863967 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -21.355 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: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -386.457028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.457028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.457028 (E_RNA) where: Base-Base interactions energy: -249.499 where: short stacking energy: -109.638 Base-Backbone interact. energy: -0.260 local terms energy: -136.698013 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -319.494197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.494197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.494197 (E_RNA) where: Base-Base interactions energy: -189.635 where: short stacking energy: -77.038 Base-Backbone interact. energy: -0.519 local terms energy: -129.341006 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -267.569254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.569254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.569254 (E_RNA) where: Base-Base interactions energy: -150.108 where: short stacking energy: -66.693 Base-Backbone interact. energy: -0.801 local terms energy: -117.755016 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -11.658 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: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -265.044271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.044271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.044271 (E_RNA) where: Base-Base interactions energy: -165.435 where: short stacking energy: -86.582 Base-Backbone interact. energy: -0.435 local terms energy: -99.173635 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -161.656161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.656161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.656161 (E_RNA) where: Base-Base interactions energy: -87.902 where: short stacking energy: -48.804 Base-Backbone interact. energy: -1.433 local terms energy: -72.320662 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: 4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -147.952525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.952525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.952525 (E_RNA) where: Base-Base interactions energy: -58.737 where: short stacking energy: -57.319 Base-Backbone interact. energy: 0.121 local terms energy: -89.337237 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -132.063955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.063955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.063955 (E_RNA) where: Base-Base interactions energy: -46.851 where: short stacking energy: -35.416 Base-Backbone interact. energy: -0.450 local terms energy: -84.762935 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -446.574693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.574693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.574693 (E_RNA) where: Base-Base interactions energy: -311.629 where: short stacking energy: -125.913 Base-Backbone interact. energy: -2.636 local terms energy: -132.309225 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -33.726 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: 8 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -384.193979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.193979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.193979 (E_RNA) where: Base-Base interactions energy: -245.507 where: short stacking energy: -115.312 Base-Backbone interact. energy: -1.309 local terms energy: -137.377801 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -32.218 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: 4 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -331.600466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.600466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.600466 (E_RNA) where: Base-Base interactions energy: -211.028 where: short stacking energy: -84.894 Base-Backbone interact. energy: -0.348 local terms energy: -120.223983 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -23.461 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: 134 Temperature: 1.092857 Total energy: -299.606793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.606793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.606793 (E_RNA) where: Base-Base interactions energy: -182.895 where: short stacking energy: -77.629 Base-Backbone interact. energy: -0.883 local terms energy: -115.828831 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -253.961533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.961533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.961533 (E_RNA) where: Base-Base interactions energy: -146.568 where: short stacking energy: -75.030 Base-Backbone interact. energy: -0.628 local terms energy: -106.765370 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -157.198513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.198513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.198513 (E_RNA) where: Base-Base interactions energy: -57.120 where: short stacking energy: -48.788 Base-Backbone interact. energy: -0.889 local terms energy: -99.189672 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -134.119106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.119106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.119106 (E_RNA) where: Base-Base interactions energy: -51.719 where: short stacking energy: -41.374 Base-Backbone interact. energy: -0.839 local terms energy: -81.561387 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -7.015 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: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -103.744216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.744216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.744216 (E_RNA) where: Base-Base interactions energy: -42.447 where: short stacking energy: -26.898 Base-Backbone interact. energy: 0.163 local terms energy: -61.460350 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: 17.361 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: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -440.335024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.335024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.335024 (E_RNA) where: Base-Base interactions energy: -287.495 where: short stacking energy: -118.957 Base-Backbone interact. energy: -0.805 local terms energy: -152.034285 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -32.160 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: 135 Temperature: 0.964286 Total energy: -378.177538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.177538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.177538 (E_RNA) where: Base-Base interactions energy: -240.368 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.778 local terms energy: -137.177408 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -329.088249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.088249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.088249 (E_RNA) where: Base-Base interactions energy: -201.360 where: short stacking energy: -90.570 Base-Backbone interact. energy: -0.639 local terms energy: -127.088933 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -20.448 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: 2 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -269.428409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.428409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.428409 (E_RNA) where: Base-Base interactions energy: -153.970 where: short stacking energy: -78.478 Base-Backbone interact. energy: -0.062 local terms energy: -115.397071 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -8.596 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -246.213142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.213142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.213142 (E_RNA) where: Base-Base interactions energy: -151.517 where: short stacking energy: -69.496 Base-Backbone interact. energy: 1.334 local terms energy: -96.030690 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -144.803678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.803678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.803678 (E_RNA) where: Base-Base interactions energy: -44.318 where: short stacking energy: -34.877 Base-Backbone interact. energy: -0.320 local terms energy: -100.165332 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -131.674875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.674875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.674875 (E_RNA) where: Base-Base interactions energy: -48.630 where: short stacking energy: -40.162 Base-Backbone interact. energy: -0.412 local terms energy: -82.633232 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -146.136738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.136738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.136738 (E_RNA) where: Base-Base interactions energy: -56.241 where: short stacking energy: -54.241 Base-Backbone interact. energy: -0.301 local terms energy: -89.595288 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -443.914615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.914615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.914615 (E_RNA) where: Base-Base interactions energy: -309.636 where: short stacking energy: -123.693 Base-Backbone interact. energy: -0.615 local terms energy: -133.662894 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -364.430091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.430091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.430091 (E_RNA) where: Base-Base interactions energy: -233.841 where: short stacking energy: -108.483 Base-Backbone interact. energy: -0.703 local terms energy: -130.055821 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -323.446677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.446677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.446677 (E_RNA) where: Base-Base interactions energy: -203.307 where: short stacking energy: -83.722 Base-Backbone interact. energy: -0.244 local terms energy: -119.895972 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -286.730524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.730524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.730524 (E_RNA) where: Base-Base interactions energy: -173.571 where: short stacking energy: -75.460 Base-Backbone interact. energy: 2.991 local terms energy: -116.271961 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -239.939821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.939821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.939821 (E_RNA) where: Base-Base interactions energy: -136.139 where: short stacking energy: -51.295 Base-Backbone interact. energy: -0.337 local terms energy: -103.463982 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -179.348133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.348133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.348133 (E_RNA) where: Base-Base interactions energy: -80.489 where: short stacking energy: -63.137 Base-Backbone interact. energy: -2.225 local terms energy: -97.312578 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -115.872622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.872622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.872622 (E_RNA) where: Base-Base interactions energy: -39.687 where: short stacking energy: -36.781 Base-Backbone interact. energy: -0.596 local terms energy: -75.589690 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: 4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -132.638560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.638560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.638560 (E_RNA) where: Base-Base interactions energy: -36.873 where: short stacking energy: -35.482 Base-Backbone interact. energy: 0.104 local terms energy: -98.500348 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -437.810840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.810840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.810840 (E_RNA) where: Base-Base interactions energy: -295.622 where: short stacking energy: -117.005 Base-Backbone interact. energy: -1.091 local terms energy: -141.097618 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -363.508780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.508780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.508780 (E_RNA) where: Base-Base interactions energy: -225.695 where: short stacking energy: -108.008 Base-Backbone interact. energy: -1.253 local terms energy: -136.561342 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -347.347090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.347090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.347090 (E_RNA) where: Base-Base interactions energy: -217.416 where: short stacking energy: -98.576 Base-Backbone interact. energy: -0.644 local terms energy: -129.295601 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -286.722634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.722634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.722634 (E_RNA) where: Base-Base interactions energy: -174.972 where: short stacking energy: -82.912 Base-Backbone interact. energy: -1.610 local terms energy: -110.140732 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -238.973964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.973964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.973964 (E_RNA) where: Base-Base interactions energy: -122.639 where: short stacking energy: -55.619 Base-Backbone interact. energy: -1.010 local terms energy: -115.325280 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -148.682513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.682513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.682513 (E_RNA) where: Base-Base interactions energy: -71.025 where: short stacking energy: -35.757 Base-Backbone interact. energy: -0.310 local terms energy: -77.347177 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: 7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -119.135438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.135438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.135438 (E_RNA) where: Base-Base interactions energy: -35.662 where: short stacking energy: -22.880 Base-Backbone interact. energy: 1.201 local terms energy: -84.675054 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: 9.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -106.947223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.947223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.947223 (E_RNA) where: Base-Base interactions energy: -31.914 where: short stacking energy: -27.948 Base-Backbone interact. energy: -0.130 local terms energy: -75.688231 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: 6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -421.203381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.203381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.203381 (E_RNA) where: Base-Base interactions energy: -289.086 where: short stacking energy: -115.372 Base-Backbone interact. energy: -0.308 local terms energy: -131.809410 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -401.165253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.165253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.165253 (E_RNA) where: Base-Base interactions energy: -256.459 where: short stacking energy: -129.336 Base-Backbone interact. energy: -1.374 local terms energy: -143.332401 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -32.619 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: 4 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -328.933454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.933454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.933454 (E_RNA) where: Base-Base interactions energy: -214.599 where: short stacking energy: -99.768 Base-Backbone interact. energy: 0.619 local terms energy: -114.953242 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -19.210 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: 2 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -270.553750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.553750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.553750 (E_RNA) where: Base-Base interactions energy: -161.958 where: short stacking energy: -76.684 Base-Backbone interact. energy: -0.672 local terms energy: -108.725629 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -255.180084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.180084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.180084 (E_RNA) where: Base-Base interactions energy: -147.746 where: short stacking energy: -67.307 Base-Backbone interact. energy: -0.714 local terms energy: -106.720221 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -151.126523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.126523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.126523 (E_RNA) where: Base-Base interactions energy: -82.525 where: short stacking energy: -55.131 Base-Backbone interact. energy: -0.481 local terms energy: -68.120334 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: 7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -135.194190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.194190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.194190 (E_RNA) where: Base-Base interactions energy: -55.099 where: short stacking energy: -35.979 Base-Backbone interact. energy: -1.865 local terms energy: -80.167382 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: 0.008 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -121.071288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.071288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.071288 (E_RNA) where: Base-Base interactions energy: -42.953 where: short stacking energy: -31.494 Base-Backbone interact. energy: -1.186 local terms energy: -76.931902 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: 0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -443.012992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.012992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.012992 (E_RNA) where: Base-Base interactions energy: -303.705 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.117 local terms energy: -139.190805 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -24.189 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: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -392.718814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.718814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.718814 (E_RNA) where: Base-Base interactions energy: -242.470 where: short stacking energy: -125.488 Base-Backbone interact. energy: -1.149 local terms energy: -149.099323 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -340.026326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.026326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.026326 (E_RNA) where: Base-Base interactions energy: -213.888 where: short stacking energy: -84.399 Base-Backbone interact. energy: -0.019 local terms energy: -126.119093 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -18.813 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: 139 Temperature: 1.092857 Total energy: -256.176080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.176080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.176080 (E_RNA) where: Base-Base interactions energy: -138.883 where: short stacking energy: -58.665 Base-Backbone interact. energy: -0.326 local terms energy: -116.966561 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -21.741 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -243.963433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.963433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.963433 (E_RNA) where: Base-Base interactions energy: -140.186 where: short stacking energy: -84.867 Base-Backbone interact. energy: -0.344 local terms energy: -103.816376 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -140.453306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.453306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.453306 (E_RNA) where: Base-Base interactions energy: -53.165 where: short stacking energy: -48.308 Base-Backbone interact. energy: -0.250 local terms energy: -87.038184 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -0.154 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -148.828037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.828037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.828037 (E_RNA) where: Base-Base interactions energy: -68.982 where: short stacking energy: -29.867 Base-Backbone interact. energy: -2.040 local terms energy: -77.805894 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: 11.594 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: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -110.165939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.165939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.165939 (E_RNA) where: Base-Base interactions energy: -36.677 where: short stacking energy: -35.997 Base-Backbone interact. energy: 0.068 local terms energy: -73.556802 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: 5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -415.287995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.287995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.287995 (E_RNA) where: Base-Base interactions energy: -279.751 where: short stacking energy: -112.001 Base-Backbone interact. energy: -0.040 local terms energy: -135.497354 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -24.252 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: 8 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -393.333691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.333691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.333691 (E_RNA) where: Base-Base interactions energy: -243.341 where: short stacking energy: -109.466 Base-Backbone interact. energy: -0.707 local terms energy: -149.285334 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -324.817022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.817022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.817022 (E_RNA) where: Base-Base interactions energy: -200.453 where: short stacking energy: -82.361 Base-Backbone interact. energy: -1.263 local terms energy: -123.100632 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -18.758 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: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -261.128518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.128518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.128518 (E_RNA) where: Base-Base interactions energy: -156.996 where: short stacking energy: -78.484 Base-Backbone interact. energy: 1.673 local terms energy: -105.805542 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -10.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -241.095798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.095798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.095798 (E_RNA) where: Base-Base interactions energy: -129.844 where: short stacking energy: -70.409 Base-Backbone interact. energy: -0.512 local terms energy: -110.740467 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -14.628 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -139.027926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.027926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.027926 (E_RNA) where: Base-Base interactions energy: -45.442 where: short stacking energy: -35.259 Base-Backbone interact. energy: -1.120 local terms energy: -92.465913 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -19.290 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: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -121.338642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.338642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.338642 (E_RNA) where: Base-Base interactions energy: -38.973 where: short stacking energy: -28.180 Base-Backbone interact. energy: -0.227 local terms energy: -82.137856 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -9.159 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -106.833683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.833683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.833683 (E_RNA) where: Base-Base interactions energy: -38.152 where: short stacking energy: -20.671 Base-Backbone interact. energy: -1.032 local terms energy: -67.649717 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: 9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -427.259854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.259854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.259854 (E_RNA) where: Base-Base interactions energy: -284.046 where: short stacking energy: -110.682 Base-Backbone interact. energy: 0.285 local terms energy: -143.498938 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -387.664138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.664138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.664138 (E_RNA) where: Base-Base interactions energy: -250.515 where: short stacking energy: -114.433 Base-Backbone interact. energy: -0.206 local terms energy: -136.942916 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -316.824615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.824615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.824615 (E_RNA) where: Base-Base interactions energy: -207.814 where: short stacking energy: -96.542 Base-Backbone interact. energy: 0.390 local terms energy: -109.401437 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -263.123293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.123293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.123293 (E_RNA) where: Base-Base interactions energy: -154.696 where: short stacking energy: -68.033 Base-Backbone interact. energy: -0.317 local terms energy: -108.233532 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -260.354760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.354760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.354760 (E_RNA) where: Base-Base interactions energy: -148.862 where: short stacking energy: -62.598 Base-Backbone interact. energy: -0.414 local terms energy: -111.078367 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -115.189521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.189521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.189521 (E_RNA) where: Base-Base interactions energy: -38.696 where: short stacking energy: -30.680 Base-Backbone interact. energy: -1.121 local terms energy: -75.372429 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: 8.527 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: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -114.597536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.597536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.597536 (E_RNA) where: Base-Base interactions energy: -25.387 where: short stacking energy: -14.157 Base-Backbone interact. energy: -0.641 local terms energy: -88.569472 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: 8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -114.025871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.025871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.025871 (E_RNA) where: Base-Base interactions energy: -34.522 where: short stacking energy: -28.046 Base-Backbone interact. energy: -0.294 local terms energy: -80.829881 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: 5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -386.171971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.171971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.171971 (E_RNA) where: Base-Base interactions energy: -250.161 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.241 local terms energy: -135.769679 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -405.194598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.194598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.194598 (E_RNA) where: Base-Base interactions energy: -263.903 where: short stacking energy: -102.267 Base-Backbone interact. energy: -0.385 local terms energy: -140.906367 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -330.114812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.114812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.114812 (E_RNA) where: Base-Base interactions energy: -208.361 where: short stacking energy: -103.655 Base-Backbone interact. energy: 0.176 local terms energy: -121.951103 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -18.159 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: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -265.510452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.510452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.510452 (E_RNA) where: Base-Base interactions energy: -156.461 where: short stacking energy: -75.059 Base-Backbone interact. energy: -0.664 local terms energy: -108.385537 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -276.348492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.348492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.348492 (E_RNA) where: Base-Base interactions energy: -160.245 where: short stacking energy: -60.629 Base-Backbone interact. energy: -1.153 local terms energy: -114.950150 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -11.267 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: 7 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -129.961669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.961669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.961669 (E_RNA) where: Base-Base interactions energy: -43.008 where: short stacking energy: -41.985 Base-Backbone interact. energy: 2.281 local terms energy: -89.235102 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: 0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -119.176485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.176485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.176485 (E_RNA) where: Base-Base interactions energy: -45.732 where: short stacking energy: -20.128 Base-Backbone interact. energy: -1.112 local terms energy: -73.669065 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: 15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -122.020067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.020067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.020067 (E_RNA) where: Base-Base interactions energy: -32.568 where: short stacking energy: -27.480 Base-Backbone interact. energy: -0.514 local terms energy: -88.938590 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -16.359 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: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -392.107281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.107281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.107281 (E_RNA) where: Base-Base interactions energy: -248.803 where: short stacking energy: -114.238 Base-Backbone interact. energy: -0.937 local terms energy: -142.367293 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -431.492692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.492692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.492692 (E_RNA) where: Base-Base interactions energy: -295.914 where: short stacking energy: -112.502 Base-Backbone interact. energy: -0.733 local terms energy: -134.845438 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -331.225458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.225458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.225458 (E_RNA) where: Base-Base interactions energy: -210.926 where: short stacking energy: -102.411 Base-Backbone interact. energy: 0.158 local terms energy: -121.842398 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -286.487716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.487716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.487716 (E_RNA) where: Base-Base interactions energy: -180.996 where: short stacking energy: -83.648 Base-Backbone interact. energy: -0.402 local terms energy: -105.089836 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -9.329 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: 5 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -251.148683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.148683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.148683 (E_RNA) where: Base-Base interactions energy: -139.288 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.378 local terms energy: -111.483427 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -15.195 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: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -140.545539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.545539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.545539 (E_RNA) where: Base-Base interactions energy: -42.288 where: short stacking energy: -32.034 Base-Backbone interact. energy: -0.411 local terms energy: -97.847034 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: 7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -107.412202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.412202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.412202 (E_RNA) where: Base-Base interactions energy: -45.638 where: short stacking energy: -19.124 Base-Backbone interact. energy: -0.541 local terms energy: -61.558597 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: 14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -106.382457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.382457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.382457 (E_RNA) where: Base-Base interactions energy: -44.179 where: short stacking energy: -29.569 Base-Backbone interact. energy: -1.501 local terms energy: -62.464618 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: 7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -449.301432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.301432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.301432 (E_RNA) where: Base-Base interactions energy: -307.347 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.682 local terms energy: -141.272076 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -32.572 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: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -421.180886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.180886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.180886 (E_RNA) where: Base-Base interactions energy: -281.530 where: short stacking energy: -131.162 Base-Backbone interact. energy: -0.229 local terms energy: -139.421982 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -34.524 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: 4 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -334.249450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.249450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.249450 (E_RNA) where: Base-Base interactions energy: -216.918 where: short stacking energy: -103.028 Base-Backbone interact. energy: -0.052 local terms energy: -117.279920 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -293.587165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.587165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.587165 (E_RNA) where: Base-Base interactions energy: -180.733 where: short stacking energy: -70.395 Base-Backbone interact. energy: 0.187 local terms energy: -113.041146 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -257.529216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.529216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.529216 (E_RNA) where: Base-Base interactions energy: -139.371 where: short stacking energy: -66.051 Base-Backbone interact. energy: -0.619 local terms energy: -117.538317 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -137.698611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.698611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.698611 (E_RNA) where: Base-Base interactions energy: -50.523 where: short stacking energy: -40.862 Base-Backbone interact. energy: -0.288 local terms energy: -86.887606 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: 4.119 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: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -138.558347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.558347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.558347 (E_RNA) where: Base-Base interactions energy: -47.881 where: short stacking energy: -43.276 Base-Backbone interact. energy: -0.482 local terms energy: -90.195426 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -119.301934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.301934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.301934 (E_RNA) where: Base-Base interactions energy: -40.740 where: short stacking energy: -33.809 Base-Backbone interact. energy: 0.755 local terms energy: -80.332981 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: 6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -441.765480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.765480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.765480 (E_RNA) where: Base-Base interactions energy: -308.601 where: short stacking energy: -118.473 Base-Backbone interact. energy: -1.255 local terms energy: -131.909065 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -400.982395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.982395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.982395 (E_RNA) where: Base-Base interactions energy: -260.837 where: short stacking energy: -112.999 Base-Backbone interact. energy: -0.094 local terms energy: -140.051393 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -329.834889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.834889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.834889 (E_RNA) where: Base-Base interactions energy: -213.567 where: short stacking energy: -99.571 Base-Backbone interact. energy: 1.654 local terms energy: -117.921500 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -23.919 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -306.368773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.368773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.368773 (E_RNA) where: Base-Base interactions energy: -186.195 where: short stacking energy: -79.717 Base-Backbone interact. energy: -1.107 local terms energy: -119.482416 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -245.436403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.436403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.436403 (E_RNA) where: Base-Base interactions energy: -142.545 where: short stacking energy: -76.319 Base-Backbone interact. energy: 0.122 local terms energy: -103.013322 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -11.216 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: 145 Temperature: 1.221429 Total energy: -157.921727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.921727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.921727 (E_RNA) where: Base-Base interactions energy: -60.837 where: short stacking energy: -53.594 Base-Backbone interact. energy: 0.211 local terms energy: -97.295661 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -119.989565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.989565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.989565 (E_RNA) where: Base-Base interactions energy: -36.729 where: short stacking energy: -30.443 Base-Backbone interact. energy: 1.310 local terms energy: -84.570959 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: 9.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -109.788299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.788299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.788299 (E_RNA) where: Base-Base interactions energy: -38.992 where: short stacking energy: -31.921 Base-Backbone interact. energy: 4.501 local terms energy: -75.359135 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: 8.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -446.154468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.154468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.154468 (E_RNA) where: Base-Base interactions energy: -305.808 where: short stacking energy: -117.982 Base-Backbone interact. energy: -1.037 local terms energy: -139.309208 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -386.565949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.565949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.565949 (E_RNA) where: Base-Base interactions energy: -259.530 where: short stacking energy: -115.489 Base-Backbone interact. energy: 1.059 local terms energy: -128.095282 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -325.148861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.148861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.148861 (E_RNA) where: Base-Base interactions energy: -197.678 where: short stacking energy: -102.030 Base-Backbone interact. energy: -0.777 local terms energy: -126.693440 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -25.039 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: 146 Temperature: 1.092857 Total energy: -338.773051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.773051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.773051 (E_RNA) where: Base-Base interactions energy: -225.277 where: short stacking energy: -99.232 Base-Backbone interact. energy: -0.426 local terms energy: -113.069597 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -242.184560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.184560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.184560 (E_RNA) where: Base-Base interactions energy: -145.089 where: short stacking energy: -77.060 Base-Backbone interact. energy: -0.603 local terms energy: -96.491847 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -148.917242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.917242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.917242 (E_RNA) where: Base-Base interactions energy: -52.664 where: short stacking energy: -42.856 Base-Backbone interact. energy: 0.273 local terms energy: -96.525885 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -142.848407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.848407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.848407 (E_RNA) where: Base-Base interactions energy: -49.633 where: short stacking energy: -45.385 Base-Backbone interact. energy: -0.070 local terms energy: -93.145327 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -124.572753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.572753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.572753 (E_RNA) where: Base-Base interactions energy: -54.215 where: short stacking energy: -38.039 Base-Backbone interact. energy: 0.427 local terms energy: -70.784874 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: 4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -433.939346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.939346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.939346 (E_RNA) where: Base-Base interactions energy: -292.417 where: short stacking energy: -117.579 Base-Backbone interact. energy: -0.741 local terms energy: -140.781260 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -31.056 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: 8 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -379.800093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.800093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.800093 (E_RNA) where: Base-Base interactions energy: -239.223 where: short stacking energy: -112.911 Base-Backbone interact. energy: -0.181 local terms energy: -140.396358 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -330.296284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.296284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.296284 (E_RNA) where: Base-Base interactions energy: -193.670 where: short stacking energy: -90.498 Base-Backbone interact. energy: -0.442 local terms energy: -136.728807 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -323.618511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.618511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.618511 (E_RNA) where: Base-Base interactions energy: -207.191 where: short stacking energy: -99.760 Base-Backbone interact. energy: -0.238 local terms energy: -116.189639 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -260.840835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.840835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.840835 (E_RNA) where: Base-Base interactions energy: -148.690 where: short stacking energy: -77.968 Base-Backbone interact. energy: 1.898 local terms energy: -114.048902 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -130.165815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.165815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.165815 (E_RNA) where: Base-Base interactions energy: -44.100 where: short stacking energy: -40.229 Base-Backbone interact. energy: -0.383 local terms energy: -85.683125 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: 6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -115.679861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.679861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.679861 (E_RNA) where: Base-Base interactions energy: -37.707 where: short stacking energy: -22.803 Base-Backbone interact. energy: -0.856 local terms energy: -77.116360 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: 7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -118.113308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.113308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.113308 (E_RNA) where: Base-Base interactions energy: -40.788 where: short stacking energy: -29.403 Base-Backbone interact. energy: -0.734 local terms energy: -76.591393 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: 5.374 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: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -429.307541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.307541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.307541 (E_RNA) where: Base-Base interactions energy: -289.787 where: short stacking energy: -117.810 Base-Backbone interact. energy: -0.052 local terms energy: -139.468597 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -394.049531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.049531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.049531 (E_RNA) where: Base-Base interactions energy: -244.162 where: short stacking energy: -110.330 Base-Backbone interact. energy: -1.294 local terms energy: -148.796622 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -326.853553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.853553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.853553 (E_RNA) where: Base-Base interactions energy: -203.415 where: short stacking energy: -98.387 Base-Backbone interact. energy: -0.335 local terms energy: -123.103583 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -339.307707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.307707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.307707 (E_RNA) where: Base-Base interactions energy: -198.419 where: short stacking energy: -104.531 Base-Backbone interact. energy: 0.665 local terms energy: -141.554156 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -255.869022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.869022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.869022 (E_RNA) where: Base-Base interactions energy: -150.411 where: short stacking energy: -82.973 Base-Backbone interact. energy: 0.346 local terms energy: -105.803350 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -131.912158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.912158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.912158 (E_RNA) where: Base-Base interactions energy: -42.569 where: short stacking energy: -37.322 Base-Backbone interact. energy: -0.765 local terms energy: -88.578608 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -6.327 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: 6 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -114.555083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.555083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.555083 (E_RNA) where: Base-Base interactions energy: -30.145 where: short stacking energy: -24.402 Base-Backbone interact. energy: -0.547 local terms energy: -84.310385 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: 7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -102.251516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.251516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.251516 (E_RNA) where: Base-Base interactions energy: -25.182 where: short stacking energy: -24.290 Base-Backbone interact. energy: -0.902 local terms energy: -76.168062 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: 7.453 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: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -425.164346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.164346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.164346 (E_RNA) where: Base-Base interactions energy: -283.808 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.858 local terms energy: -140.499025 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -32.464 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: 8 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -389.277578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.277578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.277578 (E_RNA) where: Base-Base interactions energy: -251.656 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.188 local terms energy: -137.434255 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -337.490644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.490644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.490644 (E_RNA) where: Base-Base interactions energy: -204.970 where: short stacking energy: -103.272 Base-Backbone interact. energy: 1.300 local terms energy: -133.821004 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -350.513257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.513257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.513257 (E_RNA) where: Base-Base interactions energy: -208.533 where: short stacking energy: -103.808 Base-Backbone interact. energy: -0.255 local terms energy: -141.725054 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -25.055 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: 149 Temperature: 1.157143 Total energy: -268.096045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.096045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.096045 (E_RNA) where: Base-Base interactions energy: -159.777 where: short stacking energy: -95.404 Base-Backbone interact. energy: -0.214 local terms energy: -108.105419 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -14.641 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: 6 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -163.971027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.971027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.971027 (E_RNA) where: Base-Base interactions energy: -78.368 where: short stacking energy: -57.642 Base-Backbone interact. energy: 0.475 local terms energy: -86.078173 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: 0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -110.746691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.746691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.746691 (E_RNA) where: Base-Base interactions energy: -30.753 where: short stacking energy: -25.171 Base-Backbone interact. energy: -0.692 local terms energy: -79.301964 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -129.063399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.063399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.063399 (E_RNA) where: Base-Base interactions energy: -50.605 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.464 local terms energy: -77.994318 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: 2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -407.169700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.169700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.169700 (E_RNA) where: Base-Base interactions energy: -267.888 where: short stacking energy: -118.962 Base-Backbone interact. energy: -0.991 local terms energy: -138.290246 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -419.373079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.373079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.373079 (E_RNA) where: Base-Base interactions energy: -271.730 where: short stacking energy: -114.754 Base-Backbone interact. energy: -0.730 local terms energy: -146.913519 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -22.795 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: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -350.445407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.445407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.445407 (E_RNA) where: Base-Base interactions energy: -222.806 where: short stacking energy: -99.242 Base-Backbone interact. energy: -0.351 local terms energy: -127.288396 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -21.343 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -283.547887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.547887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.547887 (E_RNA) where: Base-Base interactions energy: -180.059 where: short stacking energy: -78.904 Base-Backbone interact. energy: -0.209 local terms energy: -103.280075 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -241.122893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.122893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.122893 (E_RNA) where: Base-Base interactions energy: -134.799 where: short stacking energy: -77.053 Base-Backbone interact. energy: -0.382 local terms energy: -105.942627 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -134.117786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.117786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.117786 (E_RNA) where: Base-Base interactions energy: -43.276 where: short stacking energy: -38.229 Base-Backbone interact. energy: -0.707 local terms energy: -90.408742 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: 1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -137.075881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.075881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.075881 (E_RNA) where: Base-Base interactions energy: -50.268 where: short stacking energy: -36.144 Base-Backbone interact. energy: -0.055 local terms energy: -86.752910 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -136.650595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.650595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.650595 (E_RNA) where: Base-Base interactions energy: -52.128 where: short stacking energy: -50.059 Base-Backbone interact. energy: 3.695 local terms energy: -88.218495 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -413.246303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.246303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.246303 (E_RNA) where: Base-Base interactions energy: -278.922 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.120 local terms energy: -134.204210 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -427.408589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.408589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.408589 (E_RNA) where: Base-Base interactions energy: -284.164 where: short stacking energy: -121.788 Base-Backbone interact. energy: -0.194 local terms energy: -143.050420 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -346.939266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.939266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.939266 (E_RNA) where: Base-Base interactions energy: -215.459 where: short stacking energy: -95.218 Base-Backbone interact. energy: -0.371 local terms energy: -131.108600 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -269.969823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.969823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.969823 (E_RNA) where: Base-Base interactions energy: -158.232 where: short stacking energy: -83.316 Base-Backbone interact. energy: -0.697 local terms energy: -111.041063 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -284.131683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.131683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.131683 (E_RNA) where: Base-Base interactions energy: -180.468 where: short stacking energy: -71.780 Base-Backbone interact. energy: 0.339 local terms energy: -104.003250 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -12.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -149.766893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.766893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.766893 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -42.640 Base-Backbone interact. energy: -0.170 local terms energy: -102.598299 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: 1.013 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -139.244918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.244918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.244918 (E_RNA) where: Base-Base interactions energy: -48.004 where: short stacking energy: -47.824 Base-Backbone interact. energy: 0.215 local terms energy: -91.456683 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: 3.436 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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -111.188476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.188476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.188476 (E_RNA) where: Base-Base interactions energy: -36.138 where: short stacking energy: -36.138 Base-Backbone interact. energy: -0.318 local terms energy: -74.732273 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: 6.766 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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -454.434685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.434685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.434685 (E_RNA) where: Base-Base interactions energy: -315.004 where: short stacking energy: -125.431 Base-Backbone interact. energy: 0.637 local terms energy: -140.068014 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -425.177319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.177319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.177319 (E_RNA) where: Base-Base interactions energy: -281.789 where: short stacking energy: -123.598 Base-Backbone interact. energy: -0.174 local terms energy: -143.213995 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -363.669429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.669429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.669429 (E_RNA) where: Base-Base interactions energy: -239.028 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.737 local terms energy: -123.904766 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -280.539602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.539602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.539602 (E_RNA) where: Base-Base interactions energy: -173.079 where: short stacking energy: -83.703 Base-Backbone interact. energy: -1.176 local terms energy: -106.284811 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -288.849768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.849768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.849768 (E_RNA) where: Base-Base interactions energy: -183.739 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.158 local terms energy: -104.952533 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -13.331 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: 6 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -126.712618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.712618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.712618 (E_RNA) where: Base-Base interactions energy: -50.507 where: short stacking energy: -37.783 Base-Backbone interact. energy: 1.256 local terms energy: -77.461971 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -134.852156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.852156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.852156 (E_RNA) where: Base-Base interactions energy: -36.689 where: short stacking energy: -30.865 Base-Backbone interact. energy: -0.255 local terms energy: -97.907605 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -109.980824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.980824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.980824 (E_RNA) where: Base-Base interactions energy: -34.895 where: short stacking energy: -21.677 Base-Backbone interact. energy: 1.171 local terms energy: -76.257592 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: 8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -438.156474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.156474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.156474 (E_RNA) where: Base-Base interactions energy: -298.721 where: short stacking energy: -128.243 Base-Backbone interact. energy: -2.365 local terms energy: -137.070222 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -422.921682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.921682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.921682 (E_RNA) where: Base-Base interactions energy: -285.175 where: short stacking energy: -118.497 Base-Backbone interact. energy: -0.542 local terms energy: -137.204301 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -331.521785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.521785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.521785 (E_RNA) where: Base-Base interactions energy: -209.755 where: short stacking energy: -96.221 Base-Backbone interact. energy: 2.570 local terms energy: -124.336501 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -26.119 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: 2 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -320.945258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.945258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.945258 (E_RNA) where: Base-Base interactions energy: -199.785 where: short stacking energy: -89.011 Base-Backbone interact. energy: 5.725 local terms energy: -126.886127 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -257.486715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.486715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.486715 (E_RNA) where: Base-Base interactions energy: -144.378 where: short stacking energy: -76.952 Base-Backbone interact. energy: -0.486 local terms energy: -112.622609 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -124.941755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.941755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.941755 (E_RNA) where: Base-Base interactions energy: -30.782 where: short stacking energy: -32.826 Base-Backbone interact. energy: -0.386 local terms energy: -93.774211 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: 2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -114.598407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.598407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.598407 (E_RNA) where: Base-Base interactions energy: -45.290 where: short stacking energy: -36.320 Base-Backbone interact. energy: -0.651 local terms energy: -70.854481 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: 10.443 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -110.822096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.822096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.822096 (E_RNA) where: Base-Base interactions energy: -33.199 where: short stacking energy: -27.116 Base-Backbone interact. energy: -1.197 local terms energy: -76.426377 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: 10.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -435.388302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.388302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.388302 (E_RNA) where: Base-Base interactions energy: -289.676 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.193 local terms energy: -145.519146 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -434.505499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.505499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.505499 (E_RNA) where: Base-Base interactions energy: -307.598 where: short stacking energy: -125.357 Base-Backbone interact. energy: -0.360 local terms energy: -126.546999 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -358.055381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.055381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.055381 (E_RNA) where: Base-Base interactions energy: -228.564 where: short stacking energy: -112.572 Base-Backbone interact. energy: -1.482 local terms energy: -128.009670 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -298.038726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.038726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.038726 (E_RNA) where: Base-Base interactions energy: -172.895 where: short stacking energy: -71.886 Base-Backbone interact. energy: -0.406 local terms energy: -124.737494 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -16.829 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -258.015599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.015599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.015599 (E_RNA) where: Base-Base interactions energy: -150.903 where: short stacking energy: -78.937 Base-Backbone interact. energy: -0.089 local terms energy: -107.023123 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -127.255699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.255699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.255699 (E_RNA) where: Base-Base interactions energy: -43.405 where: short stacking energy: -34.066 Base-Backbone interact. energy: -0.899 local terms energy: -84.045551 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: 6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -114.742939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.742939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.742939 (E_RNA) where: Base-Base interactions energy: -43.220 where: short stacking energy: -37.020 Base-Backbone interact. energy: 2.184 local terms energy: -73.706875 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: 10.016 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -115.780499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.780499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.780499 (E_RNA) where: Base-Base interactions energy: -44.766 where: short stacking energy: -39.727 Base-Backbone interact. energy: 0.044 local terms energy: -71.058600 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: 3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -432.476445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.476445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.476445 (E_RNA) where: Base-Base interactions energy: -273.839 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.456 local terms energy: -158.182067 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.459 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -425.957790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.957790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.957790 (E_RNA) where: Base-Base interactions energy: -288.627 where: short stacking energy: -122.849 Base-Backbone interact. energy: 0.850 local terms energy: -138.181068 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -30.496 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: 2 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -356.664744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.664744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.664744 (E_RNA) where: Base-Base interactions energy: -231.544 where: short stacking energy: -110.805 Base-Backbone interact. energy: 3.260 local terms energy: -128.380829 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -306.360220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.360220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.360220 (E_RNA) where: Base-Base interactions energy: -189.680 where: short stacking energy: -98.473 Base-Backbone interact. energy: -0.940 local terms energy: -115.740506 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -239.341479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.341479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.341479 (E_RNA) where: Base-Base interactions energy: -136.478 where: short stacking energy: -68.052 Base-Backbone interact. energy: -0.289 local terms energy: -102.574097 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -149.463507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.463507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.463507 (E_RNA) where: Base-Base interactions energy: -69.599 where: short stacking energy: -33.215 Base-Backbone interact. energy: -1.791 local terms energy: -79.039610 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: 8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -111.792300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.792300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.792300 (E_RNA) where: Base-Base interactions energy: -36.732 where: short stacking energy: -31.690 Base-Backbone interact. energy: 2.774 local terms energy: -77.834967 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: 8.386 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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -119.669444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.669444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.669444 (E_RNA) where: Base-Base interactions energy: -45.438 where: short stacking energy: -30.433 Base-Backbone interact. energy: -1.141 local terms energy: -73.090337 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: 11.946 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: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -413.427253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.427253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.427253 (E_RNA) where: Base-Base interactions energy: -267.304 where: short stacking energy: -112.504 Base-Backbone interact. energy: -2.812 local terms energy: -143.311141 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -406.789480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.789480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.789480 (E_RNA) where: Base-Base interactions energy: -253.977 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.810 local terms energy: -152.003021 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -315.633901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.633901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.633901 (E_RNA) where: Base-Base interactions energy: -192.739 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.215 local terms energy: -122.680149 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -339.433449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.433449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.433449 (E_RNA) where: Base-Base interactions energy: -225.180 where: short stacking energy: -108.440 Base-Backbone interact. energy: 0.639 local terms energy: -115.969734 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -289.723102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.723102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.723102 (E_RNA) where: Base-Base interactions energy: -168.889 where: short stacking energy: -78.299 Base-Backbone interact. energy: -1.222 local terms energy: -119.612591 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -22.424 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -160.685756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.685756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.685756 (E_RNA) where: Base-Base interactions energy: -74.064 where: short stacking energy: -56.276 Base-Backbone interact. energy: -0.565 local terms energy: -89.239400 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -115.770653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.770653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.770653 (E_RNA) where: Base-Base interactions energy: -39.149 where: short stacking energy: -35.952 Base-Backbone interact. energy: -0.566 local terms energy: -76.056228 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: 3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -112.716137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.716137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.716137 (E_RNA) where: Base-Base interactions energy: -52.961 where: short stacking energy: -35.130 Base-Backbone interact. energy: -1.008 local terms energy: -58.746946 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: 12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -416.577799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.577799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.577799 (E_RNA) where: Base-Base interactions energy: -283.562 where: short stacking energy: -123.899 Base-Backbone interact. energy: -0.869 local terms energy: -132.146586 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -25.984 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: 157 Temperature: 0.964286 Total energy: -409.284630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.284630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.284630 (E_RNA) where: Base-Base interactions energy: -261.904 where: short stacking energy: -116.614 Base-Backbone interact. energy: -0.701 local terms energy: -146.679038 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -316.686132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.686132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.686132 (E_RNA) where: Base-Base interactions energy: -182.080 where: short stacking energy: -92.841 Base-Backbone interact. energy: -0.236 local terms energy: -134.370713 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -323.806289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.806289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.806289 (E_RNA) where: Base-Base interactions energy: -213.357 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.976 local terms energy: -109.473464 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -29.583 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: 5 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -299.566036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.566036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.566036 (E_RNA) where: Base-Base interactions energy: -178.762 where: short stacking energy: -100.724 Base-Backbone interact. energy: -0.071 local terms energy: -121.671577 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -177.662059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.662059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.662059 (E_RNA) where: Base-Base interactions energy: -93.953 where: short stacking energy: -52.868 Base-Backbone interact. energy: 0.389 local terms energy: -85.230013 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: 5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -122.094717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.094717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.094717 (E_RNA) where: Base-Base interactions energy: -46.782 where: short stacking energy: -41.011 Base-Backbone interact. energy: 4.107 local terms energy: -79.420485 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -13.570 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: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -118.546125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.546125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.546125 (E_RNA) where: Base-Base interactions energy: -33.644 where: short stacking energy: -30.925 Base-Backbone interact. energy: -0.380 local terms energy: -84.521576 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: 8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -406.855185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.855185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.855185 (E_RNA) where: Base-Base interactions energy: -269.666 where: short stacking energy: -121.453 Base-Backbone interact. energy: -0.010 local terms energy: -137.178436 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -427.447812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.447812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.447812 (E_RNA) where: Base-Base interactions energy: -282.684 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.484 local terms energy: -144.279512 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -29.158 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: 2 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -331.919638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.919638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.919638 (E_RNA) where: Base-Base interactions energy: -209.664 where: short stacking energy: -91.290 Base-Backbone interact. energy: -0.784 local terms energy: -121.471928 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -24.603 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: 4 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -289.737028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.737028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.737028 (E_RNA) where: Base-Base interactions energy: -178.199 where: short stacking energy: -85.275 Base-Backbone interact. energy: 0.514 local terms energy: -112.052204 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -271.216833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.216833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.216833 (E_RNA) where: Base-Base interactions energy: -151.918 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.426 local terms energy: -118.872676 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -164.258367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.258367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.258367 (E_RNA) where: Base-Base interactions energy: -74.168 where: short stacking energy: -36.646 Base-Backbone interact. energy: -1.224 local terms energy: -89.725276 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: 0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -119.554657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.554657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.554657 (E_RNA) where: Base-Base interactions energy: -43.482 where: short stacking energy: -39.002 Base-Backbone interact. energy: -0.551 local terms energy: -75.521650 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -4.047 tors. eta vs tors. theta energy: 8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -113.118293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.118293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.118293 (E_RNA) where: Base-Base interactions energy: -38.896 where: short stacking energy: -26.131 Base-Backbone interact. energy: 1.953 local terms energy: -76.175941 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: 5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -427.271795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.271795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.271795 (E_RNA) where: Base-Base interactions energy: -282.521 where: short stacking energy: -133.789 Base-Backbone interact. energy: -0.049 local terms energy: -144.701479 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -35.783 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: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -414.899363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.899363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.899363 (E_RNA) where: Base-Base interactions energy: -281.744 where: short stacking energy: -117.102 Base-Backbone interact. energy: -1.163 local terms energy: -131.991705 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -31.211 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: 2 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -344.520846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.520846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.520846 (E_RNA) where: Base-Base interactions energy: -223.785 where: short stacking energy: -105.881 Base-Backbone interact. energy: 1.973 local terms energy: -122.709188 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -23.762 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: 4 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -297.708739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.708739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.708739 (E_RNA) where: Base-Base interactions energy: -182.004 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.714 local terms energy: -114.990600 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -11.613 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: 5 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -259.697555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.697555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.697555 (E_RNA) where: Base-Base interactions energy: -159.999 where: short stacking energy: -76.311 Base-Backbone interact. energy: -0.941 local terms energy: -98.757257 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -11.472 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: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -121.963732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.963732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.963732 (E_RNA) where: Base-Base interactions energy: -39.854 where: short stacking energy: -28.635 Base-Backbone interact. energy: 2.488 local terms energy: -84.598176 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: 7.401 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: 3 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -175.341926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.341926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.341926 (E_RNA) where: Base-Base interactions energy: -84.942 where: short stacking energy: -48.505 Base-Backbone interact. energy: -0.282 local terms energy: -90.118229 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: 4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -123.772325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.772325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.772325 (E_RNA) where: Base-Base interactions energy: -46.145 where: short stacking energy: -38.427 Base-Backbone interact. energy: -0.786 local terms energy: -76.861641 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: 9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -432.608981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.608981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.608981 (E_RNA) where: Base-Base interactions energy: -285.630 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.541 local terms energy: -146.437984 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -425.658653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.658653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.658653 (E_RNA) where: Base-Base interactions energy: -297.370 where: short stacking energy: -123.708 Base-Backbone interact. energy: -0.342 local terms energy: -127.947356 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -31.980 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: 2 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -340.538319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.538319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.538319 (E_RNA) where: Base-Base interactions energy: -211.619 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.894 local terms energy: -128.025547 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -310.774186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.774186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.774186 (E_RNA) where: Base-Base interactions energy: -192.463 where: short stacking energy: -92.659 Base-Backbone interact. energy: -0.558 local terms energy: -117.753267 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -272.102790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.102790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.102790 (E_RNA) where: Base-Base interactions energy: -165.015 where: short stacking energy: -77.040 Base-Backbone interact. energy: 0.281 local terms energy: -107.368540 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -14.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -145.300477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.300477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.300477 (E_RNA) where: Base-Base interactions energy: -64.545 where: short stacking energy: -27.500 Base-Backbone interact. energy: -0.654 local terms energy: -80.300797 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -14.108 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: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -178.672226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.672226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.672226 (E_RNA) where: Base-Base interactions energy: -85.633 where: short stacking energy: -55.802 Base-Backbone interact. energy: -0.725 local terms energy: -92.971827 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -108.475019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.475019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.475019 (E_RNA) where: Base-Base interactions energy: -41.582 where: short stacking energy: -29.967 Base-Backbone interact. energy: -1.068 local terms energy: -66.112383 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -9.049 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: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -454.873846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.873846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.873846 (E_RNA) where: Base-Base interactions energy: -299.689 where: short stacking energy: -139.332 Base-Backbone interact. energy: -0.162 local terms energy: -155.023084 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -404.147255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.147255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.147255 (E_RNA) where: Base-Base interactions energy: -281.288 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.450 local terms energy: -122.409401 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -28.917 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: 2 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -346.801853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.801853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.801853 (E_RNA) where: Base-Base interactions energy: -211.635 where: short stacking energy: -105.024 Base-Backbone interact. energy: -0.563 local terms energy: -134.604318 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -307.092973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.092973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.092973 (E_RNA) where: Base-Base interactions energy: -201.433 where: short stacking energy: -88.550 Base-Backbone interact. energy: -0.396 local terms energy: -105.264381 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -16.789 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: 5 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -281.674966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.674966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.674966 (E_RNA) where: Base-Base interactions energy: -159.880 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.984 local terms energy: -120.811422 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -180.846558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.846558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.846558 (E_RNA) where: Base-Base interactions energy: -84.319 where: short stacking energy: -51.141 Base-Backbone interact. energy: -0.265 local terms energy: -96.448221 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: 1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -103.003216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.003216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.003216 (E_RNA) where: Base-Base interactions energy: -33.243 where: short stacking energy: -24.810 Base-Backbone interact. energy: -0.574 local terms energy: -69.186379 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: 11.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -111.987047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.987047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.987047 (E_RNA) where: Base-Base interactions energy: -37.018 where: short stacking energy: -29.249 Base-Backbone interact. energy: -0.831 local terms energy: -74.166691 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: 7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -430.049429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.049429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.049429 (E_RNA) where: Base-Base interactions energy: -278.913 where: short stacking energy: -106.880 Base-Backbone interact. energy: -0.641 local terms energy: -150.496000 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -433.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.350259 (E_RNA) where: Base-Base interactions energy: -287.920 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.297 local terms energy: -145.132734 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -33.991 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: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -360.277485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.277485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.277485 (E_RNA) where: Base-Base interactions energy: -221.514 where: short stacking energy: -108.958 Base-Backbone interact. energy: -0.109 local terms energy: -138.654983 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -17.908 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: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -299.878645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.878645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.878645 (E_RNA) where: Base-Base interactions energy: -175.629 where: short stacking energy: -81.750 Base-Backbone interact. energy: 0.494 local terms energy: -124.744392 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -275.824444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.824444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.824444 (E_RNA) where: Base-Base interactions energy: -165.979 where: short stacking energy: -83.682 Base-Backbone interact. energy: -0.989 local terms energy: -108.856798 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -196.539183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.539183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.539183 (E_RNA) where: Base-Base interactions energy: -85.946 where: short stacking energy: -45.836 Base-Backbone interact. energy: -1.327 local terms energy: -109.266162 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -9.551 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: 6 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -109.703802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.703802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.703802 (E_RNA) where: Base-Base interactions energy: -35.219 where: short stacking energy: -34.109 Base-Backbone interact. energy: 1.582 local terms energy: -76.066834 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: 3.506 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -123.217129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.217129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.217129 (E_RNA) where: Base-Base interactions energy: -37.113 where: short stacking energy: -35.703 Base-Backbone interact. energy: 0.504 local terms energy: -86.608607 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: 3.086 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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -425.080720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.080720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.080720 (E_RNA) where: Base-Base interactions energy: -288.263 where: short stacking energy: -111.616 Base-Backbone interact. energy: -0.064 local terms energy: -136.753402 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -24.073 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: 163 Temperature: 0.964286 Total energy: -410.482457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.482457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.482457 (E_RNA) where: Base-Base interactions energy: -279.087 where: short stacking energy: -119.675 Base-Backbone interact. energy: -0.454 local terms energy: -130.941449 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -358.268994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.268994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.268994 (E_RNA) where: Base-Base interactions energy: -218.172 where: short stacking energy: -112.949 Base-Backbone interact. energy: -0.116 local terms energy: -139.981385 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -29.504 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: 4 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -301.560510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.560510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.560510 (E_RNA) where: Base-Base interactions energy: -181.794 where: short stacking energy: -91.022 Base-Backbone interact. energy: -1.578 local terms energy: -118.188605 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -22.108 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: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -238.553655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.553655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.553655 (E_RNA) where: Base-Base interactions energy: -124.812 where: short stacking energy: -71.602 Base-Backbone interact. energy: -0.186 local terms energy: -113.556135 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -12.732 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: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -163.262160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.262160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.262160 (E_RNA) where: Base-Base interactions energy: -76.988 where: short stacking energy: -42.949 Base-Backbone interact. energy: -0.521 local terms energy: -85.752336 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -127.953912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.953912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.953912 (E_RNA) where: Base-Base interactions energy: -35.081 where: short stacking energy: -33.756 Base-Backbone interact. energy: 0.392 local terms energy: -93.265086 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -113.074602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.074602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.074602 (E_RNA) where: Base-Base interactions energy: -40.202 where: short stacking energy: -23.893 Base-Backbone interact. energy: -0.203 local terms energy: -72.669349 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -16.121 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: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -418.600391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.600391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.600391 (E_RNA) where: Base-Base interactions energy: -283.495 where: short stacking energy: -115.967 Base-Backbone interact. energy: 0.048 local terms energy: -135.747948 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -418.617952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.617952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.617952 (E_RNA) where: Base-Base interactions energy: -286.117 where: short stacking energy: -113.723 Base-Backbone interact. energy: -0.282 local terms energy: -132.218560 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -354.369301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.369301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.369301 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -96.086 Base-Backbone interact. energy: 0.678 local terms energy: -134.398670 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.503 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: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -322.519091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.519091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.519091 (E_RNA) where: Base-Base interactions energy: -206.912 where: short stacking energy: -96.816 Base-Backbone interact. energy: 3.651 local terms energy: -119.258098 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -21.583 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: 5 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -238.969230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.969230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.969230 (E_RNA) where: Base-Base interactions energy: -123.494 where: short stacking energy: -60.370 Base-Backbone interact. energy: 1.845 local terms energy: -117.880043 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -192.508966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.508966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.508966 (E_RNA) where: Base-Base interactions energy: -109.711 where: short stacking energy: -58.063 Base-Backbone interact. energy: 0.878 local terms energy: -83.675637 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -138.294184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.294184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.294184 (E_RNA) where: Base-Base interactions energy: -60.551 where: short stacking energy: -37.755 Base-Backbone interact. energy: -0.542 local terms energy: -77.433065 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: 1.350 tors. eta vs tors. theta energy: 4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -111.044011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.044011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.044011 (E_RNA) where: Base-Base interactions energy: -41.897 where: short stacking energy: -29.836 Base-Backbone interact. energy: -0.831 local terms energy: -69.703938 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: 7.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -434.115039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.115039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.115039 (E_RNA) where: Base-Base interactions energy: -296.245 where: short stacking energy: -129.348 Base-Backbone interact. energy: 0.922 local terms energy: -138.792492 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -416.412569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.412569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.412569 (E_RNA) where: Base-Base interactions energy: -287.838 where: short stacking energy: -112.356 Base-Backbone interact. energy: -0.245 local terms energy: -128.329394 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -321.761033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.761033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.761033 (E_RNA) where: Base-Base interactions energy: -200.855 where: short stacking energy: -89.448 Base-Backbone interact. energy: -0.882 local terms energy: -120.023905 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -261.107034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.107034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.107034 (E_RNA) where: Base-Base interactions energy: -132.987 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.483 local terms energy: -127.636483 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -289.923194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.923194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.923194 (E_RNA) where: Base-Base interactions energy: -173.400 where: short stacking energy: -86.000 Base-Backbone interact. energy: -0.338 local terms energy: -116.185506 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -12.105 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: 165 Temperature: 1.221429 Total energy: -149.156500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.156500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.156500 (E_RNA) where: Base-Base interactions energy: -57.817 where: short stacking energy: -35.529 Base-Backbone interact. energy: 0.334 local terms energy: -91.674490 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: 3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -176.936167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.936167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.936167 (E_RNA) where: Base-Base interactions energy: -86.832 where: short stacking energy: -52.727 Base-Backbone interact. energy: -0.566 local terms energy: -89.538086 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -109.810331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.810331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.810331 (E_RNA) where: Base-Base interactions energy: -29.131 where: short stacking energy: -12.015 Base-Backbone interact. energy: -0.343 local terms energy: -80.336302 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: 9.232 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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -419.431924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.431924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.431924 (E_RNA) where: Base-Base interactions energy: -283.183 where: short stacking energy: -122.930 Base-Backbone interact. energy: -0.096 local terms energy: -136.567130 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -416.769752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.769752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.769752 (E_RNA) where: Base-Base interactions energy: -281.872 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.328 local terms energy: -134.569339 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -334.067779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.067779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.067779 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -82.817 Base-Backbone interact. energy: -0.714 local terms energy: -133.046551 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -250.500881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.500881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.500881 (E_RNA) where: Base-Base interactions energy: -139.957 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.382 local terms energy: -110.161895 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -312.882674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.882674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.882674 (E_RNA) where: Base-Base interactions energy: -191.574 where: short stacking energy: -85.301 Base-Backbone interact. energy: -0.593 local terms energy: -120.715694 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -20.977 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -134.535180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.535180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.535180 (E_RNA) where: Base-Base interactions energy: -53.831 where: short stacking energy: -33.734 Base-Backbone interact. energy: -0.513 local terms energy: -80.982990 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: 2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -173.218359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.218359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.218359 (E_RNA) where: Base-Base interactions energy: -78.145 where: short stacking energy: -49.175 Base-Backbone interact. energy: -0.121 local terms energy: -94.952538 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -123.719172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.719172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.719172 (E_RNA) where: Base-Base interactions energy: -43.017 where: short stacking energy: -29.547 Base-Backbone interact. energy: -0.092 local terms energy: -80.610175 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: 9.589 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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -420.579295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.579295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.579295 (E_RNA) where: Base-Base interactions energy: -286.852 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.272 local terms energy: -133.455598 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -24.148 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: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -432.973795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.973795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.973795 (E_RNA) where: Base-Base interactions energy: -292.087 where: short stacking energy: -114.219 Base-Backbone interact. energy: -0.131 local terms energy: -140.756033 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -331.385145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.385145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.385145 (E_RNA) where: Base-Base interactions energy: -205.870 where: short stacking energy: -90.116 Base-Backbone interact. energy: 1.198 local terms energy: -126.713364 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -296.558516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.558516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.558516 (E_RNA) where: Base-Base interactions energy: -181.035 where: short stacking energy: -92.325 Base-Backbone interact. energy: 1.754 local terms energy: -117.277509 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -231.564333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.564333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.564333 (E_RNA) where: Base-Base interactions energy: -127.741 where: short stacking energy: -70.399 Base-Backbone interact. energy: -0.507 local terms energy: -103.725480 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -134.787895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.787895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.787895 (E_RNA) where: Base-Base interactions energy: -43.922 where: short stacking energy: -31.694 Base-Backbone interact. energy: -0.492 local terms energy: -90.374177 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: 4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -126.098148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.098148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.098148 (E_RNA) where: Base-Base interactions energy: -41.271 where: short stacking energy: -38.840 Base-Backbone interact. energy: -0.479 local terms energy: -85.334663 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: 2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -120.379101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.379101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.379101 (E_RNA) where: Base-Base interactions energy: -45.465 where: short stacking energy: -31.574 Base-Backbone interact. energy: -0.366 local terms energy: -74.548096 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: 1.351 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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -426.357226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.357226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.357226 (E_RNA) where: Base-Base interactions energy: -291.134 where: short stacking energy: -120.777 Base-Backbone interact. energy: 5.812 local terms energy: -141.035028 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -410.380683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.380683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.380683 (E_RNA) where: Base-Base interactions energy: -270.142 where: short stacking energy: -110.869 Base-Backbone interact. energy: -1.055 local terms energy: -139.183776 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -317.798198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.798198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.798198 (E_RNA) where: Base-Base interactions energy: -182.864 where: short stacking energy: -90.739 Base-Backbone interact. energy: -1.335 local terms energy: -133.598906 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -329.489321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.489321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.489321 (E_RNA) where: Base-Base interactions energy: -196.845 where: short stacking energy: -87.021 Base-Backbone interact. energy: -1.060 local terms energy: -131.583443 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -154.049671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.049671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.049671 (E_RNA) where: Base-Base interactions energy: -58.432 where: short stacking energy: -44.030 Base-Backbone interact. energy: -0.533 local terms energy: -96.674596 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: 3.617 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -235.034806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.034806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.034806 (E_RNA) where: Base-Base interactions energy: -127.812 where: short stacking energy: -76.786 Base-Backbone interact. energy: -1.195 local terms energy: -107.373947 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -130.656339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.656339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.656339 (E_RNA) where: Base-Base interactions energy: -35.436 where: short stacking energy: -32.655 Base-Backbone interact. energy: -0.407 local terms energy: -94.812515 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: 4.059 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -120.719863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.719863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.719863 (E_RNA) where: Base-Base interactions energy: -49.593 where: short stacking energy: -31.728 Base-Backbone interact. energy: -0.538 local terms energy: -70.588859 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: 7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -424.597672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.597672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.597672 (E_RNA) where: Base-Base interactions energy: -286.208 where: short stacking energy: -120.475 Base-Backbone interact. energy: -0.222 local terms energy: -138.167483 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -409.589923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.589923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.589923 (E_RNA) where: Base-Base interactions energy: -275.293 where: short stacking energy: -107.640 Base-Backbone interact. energy: -0.551 local terms energy: -133.745333 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -12.626 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: 4 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -323.815907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.815907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.815907 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -87.378 Base-Backbone interact. energy: -2.679 local terms energy: -122.501623 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -20.039 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: 2 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -330.858189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.858189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.858189 (E_RNA) where: Base-Base interactions energy: -219.453 where: short stacking energy: -95.036 Base-Backbone interact. energy: 0.344 local terms energy: -111.749253 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -24.589 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: 169 Temperature: 1.157143 Total energy: -154.830869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.830869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.830869 (E_RNA) where: Base-Base interactions energy: -72.507 where: short stacking energy: -53.682 Base-Backbone interact. energy: -0.473 local terms energy: -82.016681 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: 0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -236.071977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.071977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.071977 (E_RNA) where: Base-Base interactions energy: -139.191 where: short stacking energy: -87.989 Base-Backbone interact. energy: 0.621 local terms energy: -98.889037 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -126.993961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.993961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.993961 (E_RNA) where: Base-Base interactions energy: -52.356 where: short stacking energy: -47.230 Base-Backbone interact. energy: -0.322 local terms energy: -74.316022 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: 1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -108.721060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.721060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.721060 (E_RNA) where: Base-Base interactions energy: -25.541 where: short stacking energy: -14.939 Base-Backbone interact. energy: 0.604 local terms energy: -83.784038 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: 15.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -421.857280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.857280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.857280 (E_RNA) where: Base-Base interactions energy: -288.841 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.171 local terms energy: -133.258856 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -397.445639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.445639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.445639 (E_RNA) where: Base-Base interactions energy: -269.187 where: short stacking energy: -96.751 Base-Backbone interact. energy: 1.253 local terms energy: -129.511264 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -24.013 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: 2 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -333.752209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.752209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.752209 (E_RNA) where: Base-Base interactions energy: -219.655 where: short stacking energy: -94.505 Base-Backbone interact. energy: -0.326 local terms energy: -113.771602 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -311.661995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.661995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.661995 (E_RNA) where: Base-Base interactions energy: -187.927 where: short stacking energy: -85.358 Base-Backbone interact. energy: -0.406 local terms energy: -123.329264 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -227.925902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.925902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.925902 (E_RNA) where: Base-Base interactions energy: -123.626 where: short stacking energy: -72.331 Base-Backbone interact. energy: -1.468 local terms energy: -103.524270 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -134.294485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.294485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.294485 (E_RNA) where: Base-Base interactions energy: -44.409 where: short stacking energy: -34.585 Base-Backbone interact. energy: -0.511 local terms energy: -89.374329 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -4.150 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -139.276414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.276414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.276414 (E_RNA) where: Base-Base interactions energy: -43.975 where: short stacking energy: -38.153 Base-Backbone interact. energy: -0.435 local terms energy: -94.866109 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -124.005175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.005175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.005175 (E_RNA) where: Base-Base interactions energy: -50.534 where: short stacking energy: -32.864 Base-Backbone interact. energy: -0.331 local terms energy: -73.139777 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -2.939 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: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -425.691182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.691182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.691182 (E_RNA) where: Base-Base interactions energy: -287.647 where: short stacking energy: -121.403 Base-Backbone interact. energy: -0.170 local terms energy: -139.239543 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -375.226731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.226731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.226731 (E_RNA) where: Base-Base interactions energy: -241.113 where: short stacking energy: -115.513 Base-Backbone interact. energy: -1.427 local terms energy: -132.687078 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -383.121166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.121166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.121166 (E_RNA) where: Base-Base interactions energy: -262.664 where: short stacking energy: -97.529 Base-Backbone interact. energy: -0.075 local terms energy: -120.382247 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -15.711 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -307.433951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.433951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.433951 (E_RNA) where: Base-Base interactions energy: -202.371 where: short stacking energy: -80.700 Base-Backbone interact. energy: -1.099 local terms energy: -103.963837 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -8.670 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -172.448913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.448913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.448913 (E_RNA) where: Base-Base interactions energy: -72.592 where: short stacking energy: -36.646 Base-Backbone interact. energy: -0.809 local terms energy: -99.892690 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -21.914 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: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -159.616747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.616747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.616747 (E_RNA) where: Base-Base interactions energy: -66.982 where: short stacking energy: -55.223 Base-Backbone interact. energy: -0.476 local terms energy: -92.158530 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: 2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -116.332690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.332690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.332690 (E_RNA) where: Base-Base interactions energy: -39.630 where: short stacking energy: -34.413 Base-Backbone interact. energy: -0.728 local terms energy: -77.922299 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -15.729 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: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -113.663564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.663564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.663564 (E_RNA) where: Base-Base interactions energy: -37.973 where: short stacking energy: -30.484 Base-Backbone interact. energy: 3.693 local terms energy: -79.384223 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -16.245 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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -431.493703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.493703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.493703 (E_RNA) where: Base-Base interactions energy: -287.519 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.169 local terms energy: -143.805976 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -379.921375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.921375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.921375 (E_RNA) where: Base-Base interactions energy: -243.600 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.897 local terms energy: -135.424413 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -33.602 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: 1 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -390.749906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.749906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.749906 (E_RNA) where: Base-Base interactions energy: -269.603 where: short stacking energy: -100.314 Base-Backbone interact. energy: -1.393 local terms energy: -119.754233 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -278.439688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.439688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.439688 (E_RNA) where: Base-Base interactions energy: -170.049 where: short stacking energy: -69.760 Base-Backbone interact. energy: 1.243 local terms energy: -109.634064 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -15.914 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: 5 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -197.380747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.380747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.380747 (E_RNA) where: Base-Base interactions energy: -87.193 where: short stacking energy: -62.528 Base-Backbone interact. energy: 1.624 local terms energy: -111.811876 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -13.562 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: 6 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -160.673062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.673062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.673062 (E_RNA) where: Base-Base interactions energy: -63.769 where: short stacking energy: -37.024 Base-Backbone interact. energy: -1.032 local terms energy: -95.871597 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: 4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -125.562364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.562364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.562364 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -34.381 Base-Backbone interact. energy: -1.174 local terms energy: -92.545056 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -144.303260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.303260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.303260 (E_RNA) where: Base-Base interactions energy: -61.510 where: short stacking energy: -42.281 Base-Backbone interact. energy: -0.750 local terms energy: -82.043355 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: 0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -428.098387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.098387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.098387 (E_RNA) where: Base-Base interactions energy: -298.460 where: short stacking energy: -122.689 Base-Backbone interact. energy: -0.311 local terms energy: -129.327989 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -394.281597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.281597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.281597 (E_RNA) where: Base-Base interactions energy: -271.974 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.175 local terms energy: -122.132127 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -364.807417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.807417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.807417 (E_RNA) where: Base-Base interactions energy: -230.412 where: short stacking energy: -107.449 Base-Backbone interact. energy: -0.275 local terms energy: -134.120204 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.387 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: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -272.317344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.317344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.317344 (E_RNA) where: Base-Base interactions energy: -164.881 where: short stacking energy: -74.809 Base-Backbone interact. energy: -0.463 local terms energy: -106.973295 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -216.131781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.131781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.131781 (E_RNA) where: Base-Base interactions energy: -112.148 where: short stacking energy: -79.849 Base-Backbone interact. energy: -1.162 local terms energy: -102.821004 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -14.969 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -153.208817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.208817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.208817 (E_RNA) where: Base-Base interactions energy: -69.616 where: short stacking energy: -39.474 Base-Backbone interact. energy: -1.340 local terms energy: -82.253088 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -124.336499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.336499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.336499 (E_RNA) where: Base-Base interactions energy: -40.200 where: short stacking energy: -39.460 Base-Backbone interact. energy: -0.396 local terms energy: -83.740606 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -184.218288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.218288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.218288 (E_RNA) where: Base-Base interactions energy: -89.724 where: short stacking energy: -38.372 Base-Backbone interact. energy: -0.672 local terms energy: -93.822383 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -14.959 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: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -433.114834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.114834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.114834 (E_RNA) where: Base-Base interactions energy: -286.777 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.189 local terms energy: -146.149052 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -434.354048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.354048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.354048 (E_RNA) where: Base-Base interactions energy: -290.971 where: short stacking energy: -116.021 Base-Backbone interact. energy: -0.129 local terms energy: -143.254123 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -349.403104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.403104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.403104 (E_RNA) where: Base-Base interactions energy: -210.705 where: short stacking energy: -91.781 Base-Backbone interact. energy: -0.031 local terms energy: -138.666853 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -292.722638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.722638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.722638 (E_RNA) where: Base-Base interactions energy: -174.461 where: short stacking energy: -89.245 Base-Backbone interact. energy: -0.476 local terms energy: -117.785538 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -24.928 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: 5 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -210.476423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.476423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.476423 (E_RNA) where: Base-Base interactions energy: -103.281 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.198 local terms energy: -107.676851 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -124.645652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.645652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.645652 (E_RNA) where: Base-Base interactions energy: -42.000 where: short stacking energy: -36.346 Base-Backbone interact. energy: -0.508 local terms energy: -82.138368 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: 5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -170.861649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.861649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.861649 (E_RNA) where: Base-Base interactions energy: -88.762 where: short stacking energy: -47.115 Base-Backbone interact. energy: 0.685 local terms energy: -82.784784 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -5.029 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -113.866390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.866390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.866390 (E_RNA) where: Base-Base interactions energy: -36.387 where: short stacking energy: -33.021 Base-Backbone interact. energy: -0.437 local terms energy: -77.042443 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: 2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -433.769734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.769734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.769734 (E_RNA) where: Base-Base interactions energy: -294.661 where: short stacking energy: -121.512 Base-Backbone interact. energy: -0.070 local terms energy: -139.083745 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -437.182811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.182811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.182811 (E_RNA) where: Base-Base interactions energy: -305.155 where: short stacking energy: -112.943 Base-Backbone interact. energy: 0.348 local terms energy: -132.376248 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -20.198 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: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -360.383279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.383279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.383279 (E_RNA) where: Base-Base interactions energy: -236.164 where: short stacking energy: -107.597 Base-Backbone interact. energy: -0.231 local terms energy: -123.988324 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -28.754 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: 4 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -291.837482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.837482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.837482 (E_RNA) where: Base-Base interactions energy: -188.490 where: short stacking energy: -97.812 Base-Backbone interact. energy: 1.361 local terms energy: -104.892089 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -199.575840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.575840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.575840 (E_RNA) where: Base-Base interactions energy: -85.980 where: short stacking energy: -74.559 Base-Backbone interact. energy: 1.018 local terms energy: -116.042371 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -14.949 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: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -179.661109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.661109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.661109 (E_RNA) where: Base-Base interactions energy: -93.622 where: short stacking energy: -32.695 Base-Backbone interact. energy: -0.899 local terms energy: -85.140095 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -125.941497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.941497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.941497 (E_RNA) where: Base-Base interactions energy: -45.128 where: short stacking energy: -33.326 Base-Backbone interact. energy: -0.526 local terms energy: -80.287971 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: 7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -121.964622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.964622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.964622 (E_RNA) where: Base-Base interactions energy: -43.314 where: short stacking energy: -37.293 Base-Backbone interact. energy: -1.494 local terms energy: -77.157100 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: 7.239 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -423.900512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.900512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.900512 (E_RNA) where: Base-Base interactions energy: -286.709 where: short stacking energy: -116.004 Base-Backbone interact. energy: 0.402 local terms energy: -137.593595 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -24.543 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: 1 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -407.865012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.865012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.865012 (E_RNA) where: Base-Base interactions energy: -266.697 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.524 local terms energy: -140.644789 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -368.514310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.514310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.514310 (E_RNA) where: Base-Base interactions energy: -236.346 where: short stacking energy: -114.653 Base-Backbone interact. energy: 2.125 local terms energy: -134.293709 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -22.825 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -289.068795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.068795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.068795 (E_RNA) where: Base-Base interactions energy: -163.602 where: short stacking energy: -84.284 Base-Backbone interact. energy: -0.183 local terms energy: -125.283237 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -23.888 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: 5 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -187.544194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.544194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.544194 (E_RNA) where: Base-Base interactions energy: -100.587 where: short stacking energy: -63.118 Base-Backbone interact. energy: 2.722 local terms energy: -89.679100 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: 3.485 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -190.322987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.322987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.322987 (E_RNA) where: Base-Base interactions energy: -104.099 where: short stacking energy: -53.022 Base-Backbone interact. energy: 2.156 local terms energy: -88.379877 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -2.210 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: 176 Temperature: 1.285714 Total energy: -120.652597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.652597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.652597 (E_RNA) where: Base-Base interactions energy: -46.590 where: short stacking energy: -32.776 Base-Backbone interact. energy: -0.032 local terms energy: -74.030689 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: 7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -104.480648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.480648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.480648 (E_RNA) where: Base-Base interactions energy: -37.332 where: short stacking energy: -36.281 Base-Backbone interact. energy: -0.602 local terms energy: -67.536150 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -7.385 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: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -432.826612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.826612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.826612 (E_RNA) where: Base-Base interactions energy: -281.617 where: short stacking energy: -123.808 Base-Backbone interact. energy: -0.170 local terms energy: -151.039668 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -406.228299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.228299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.228299 (E_RNA) where: Base-Base interactions energy: -258.928 where: short stacking energy: -111.824 Base-Backbone interact. energy: 0.612 local terms energy: -147.912282 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -33.619 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: 177 Temperature: 1.028571 Total energy: -405.500701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.500701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.500701 (E_RNA) where: Base-Base interactions energy: -269.482 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.069 local terms energy: -135.949400 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -304.175699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.175699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.175699 (E_RNA) where: Base-Base interactions energy: -191.488 where: short stacking energy: -101.352 Base-Backbone interact. energy: -0.854 local terms energy: -113.207380 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -174.096116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.096116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.096116 (E_RNA) where: Base-Base interactions energy: -78.634 where: short stacking energy: -51.517 Base-Backbone interact. energy: 0.256 local terms energy: -97.732437 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -213.162790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.162790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.162790 (E_RNA) where: Base-Base interactions energy: -107.323 where: short stacking energy: -51.985 Base-Backbone interact. energy: -1.359 local terms energy: -104.480890 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -128.814081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.814081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.814081 (E_RNA) where: Base-Base interactions energy: -49.497 where: short stacking energy: -37.052 Base-Backbone interact. energy: -0.535 local terms energy: -78.782325 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: 6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -122.184921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.184921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.184921 (E_RNA) where: Base-Base interactions energy: -26.417 where: short stacking energy: -25.761 Base-Backbone interact. energy: -0.501 local terms energy: -95.462578 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: 2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -417.519036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.519036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.519036 (E_RNA) where: Base-Base interactions energy: -270.276 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.111 local terms energy: -147.132045 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -31.750 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: 2 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -412.663219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.663219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.663219 (E_RNA) where: Base-Base interactions energy: -278.093 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.341 local terms energy: -134.229190 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -382.050826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.050826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.050826 (E_RNA) where: Base-Base interactions energy: -240.860 where: short stacking energy: -103.568 Base-Backbone interact. energy: 0.312 local terms energy: -141.502697 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -285.404379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.404379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.404379 (E_RNA) where: Base-Base interactions energy: -173.906 where: short stacking energy: -75.105 Base-Backbone interact. energy: -0.163 local terms energy: -111.334641 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -12.106 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: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -191.564722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.564722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.564722 (E_RNA) where: Base-Base interactions energy: -100.365 where: short stacking energy: -55.032 Base-Backbone interact. energy: 0.039 local terms energy: -91.239511 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -150.632401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.632401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.632401 (E_RNA) where: Base-Base interactions energy: -44.409 where: short stacking energy: -32.711 Base-Backbone interact. energy: -0.226 local terms energy: -105.996708 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -127.116976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.116976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.116976 (E_RNA) where: Base-Base interactions energy: -58.931 where: short stacking energy: -34.077 Base-Backbone interact. energy: -0.946 local terms energy: -67.240344 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: 3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -136.036709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.036709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.036709 (E_RNA) where: Base-Base interactions energy: -40.443 where: short stacking energy: -34.346 Base-Backbone interact. energy: -1.128 local terms energy: -94.466363 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: 2.226 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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -425.253455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.253455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.253455 (E_RNA) where: Base-Base interactions energy: -295.645 where: short stacking energy: -125.709 Base-Backbone interact. energy: 2.287 local terms energy: -131.895872 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -402.299331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.299331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.299331 (E_RNA) where: Base-Base interactions energy: -262.866 where: short stacking energy: -114.125 Base-Backbone interact. energy: -0.083 local terms energy: -139.349806 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -390.387332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.387332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.387332 (E_RNA) where: Base-Base interactions energy: -254.868 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.677 local terms energy: -134.841426 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -307.013458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.013458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.013458 (E_RNA) where: Base-Base interactions energy: -191.153 where: short stacking energy: -89.843 Base-Backbone interact. energy: 1.479 local terms energy: -117.339574 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -151.683483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.683483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.683483 (E_RNA) where: Base-Base interactions energy: -62.045 where: short stacking energy: -31.627 Base-Backbone interact. energy: 0.502 local terms energy: -90.140016 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: 1.745 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: 6 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -119.465746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.465746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.465746 (E_RNA) where: Base-Base interactions energy: -38.193 where: short stacking energy: -20.630 Base-Backbone interact. energy: -0.960 local terms energy: -80.312838 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: 9.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -130.777408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.777408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.777408 (E_RNA) where: Base-Base interactions energy: -42.682 where: short stacking energy: -33.635 Base-Backbone interact. energy: -0.427 local terms energy: -88.766422 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: 2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -119.066303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.066303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.066303 (E_RNA) where: Base-Base interactions energy: -33.994 where: short stacking energy: -33.732 Base-Backbone interact. energy: 0.036 local terms energy: -85.107570 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: 10.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -412.004587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.004587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.004587 (E_RNA) where: Base-Base interactions energy: -278.926 where: short stacking energy: -111.289 Base-Backbone interact. energy: -0.144 local terms energy: -132.933922 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -21.296 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: 2 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -426.508612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.508612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.508612 (E_RNA) where: Base-Base interactions energy: -282.768 where: short stacking energy: -121.835 Base-Backbone interact. energy: -0.335 local terms energy: -143.405501 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -35.457 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: 1 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -381.392756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.392756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.392756 (E_RNA) where: Base-Base interactions energy: -247.732 where: short stacking energy: -114.395 Base-Backbone interact. energy: -0.582 local terms energy: -133.079040 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -25.190 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: 4 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -316.505078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.505078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.505078 (E_RNA) where: Base-Base interactions energy: -191.540 where: short stacking energy: -78.037 Base-Backbone interact. energy: 0.783 local terms energy: -125.747534 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -17.563 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: 7 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -147.063992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.063992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.063992 (E_RNA) where: Base-Base interactions energy: -56.135 where: short stacking energy: -48.811 Base-Backbone interact. energy: -0.336 local terms energy: -90.593148 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: 1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -122.489723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.489723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.489723 (E_RNA) where: Base-Base interactions energy: -38.231 where: short stacking energy: -32.764 Base-Backbone interact. energy: 0.414 local terms energy: -84.672866 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: 10.225 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: 180 Temperature: 1.285714 Total energy: -118.596816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.596816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.596816 (E_RNA) where: Base-Base interactions energy: -32.295 where: short stacking energy: -29.939 Base-Backbone interact. energy: 5.007 local terms energy: -91.308560 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: 6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -130.381350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.381350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.381350 (E_RNA) where: Base-Base interactions energy: -38.881 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.791 local terms energy: -91.806455 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: 2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -414.109074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.109074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.109074 (E_RNA) where: Base-Base interactions energy: -283.216 where: short stacking energy: -115.350 Base-Backbone interact. energy: 0.815 local terms energy: -131.707949 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -30.492 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -405.928015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.928015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.928015 (E_RNA) where: Base-Base interactions energy: -265.126 where: short stacking energy: -115.096 Base-Backbone interact. energy: 0.664 local terms energy: -141.465319 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -365.211236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.211236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.211236 (E_RNA) where: Base-Base interactions energy: -237.969 where: short stacking energy: -110.538 Base-Backbone interact. energy: 2.256 local terms energy: -129.498279 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -310.014019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.014019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.014019 (E_RNA) where: Base-Base interactions energy: -198.444 where: short stacking energy: -96.869 Base-Backbone interact. energy: 0.303 local terms energy: -111.873480 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -137.819768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.819768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.819768 (E_RNA) where: Base-Base interactions energy: -49.047 where: short stacking energy: -38.329 Base-Backbone interact. energy: -0.406 local terms energy: -88.367181 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: 2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -125.593435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.593435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.593435 (E_RNA) where: Base-Base interactions energy: -39.306 where: short stacking energy: -31.446 Base-Backbone interact. energy: -0.602 local terms energy: -86.906954 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: 5.011 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: 3 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -136.883840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.883840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.883840 (E_RNA) where: Base-Base interactions energy: -54.116 where: short stacking energy: -44.449 Base-Backbone interact. energy: 0.410 local terms energy: -83.177644 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: 4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -116.880049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.880049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.880049 (E_RNA) where: Base-Base interactions energy: -43.531 where: short stacking energy: -35.434 Base-Backbone interact. energy: 2.381 local terms energy: -75.729819 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -410.651322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.651322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.651322 (E_RNA) where: Base-Base interactions energy: -263.657 where: short stacking energy: -113.827 Base-Backbone interact. energy: -0.222 local terms energy: -146.772260 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -412.985313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.985313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.985313 (E_RNA) where: Base-Base interactions energy: -273.341 where: short stacking energy: -127.682 Base-Backbone interact. energy: -0.499 local terms energy: -139.145166 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -31.967 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: 4 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -305.961035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.961035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.961035 (E_RNA) where: Base-Base interactions energy: -189.984 where: short stacking energy: -90.877 Base-Backbone interact. energy: -0.799 local terms energy: -115.177991 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -16.745 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: 1 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -362.471539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.471539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.471539 (E_RNA) where: Base-Base interactions energy: -241.721 where: short stacking energy: -101.953 Base-Backbone interact. energy: -0.613 local terms energy: -120.137407 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -151.907956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.907956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.907956 (E_RNA) where: Base-Base interactions energy: -67.200 where: short stacking energy: -39.462 Base-Backbone interact. energy: -0.425 local terms energy: -84.283415 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: 4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -122.148052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.148052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.148052 (E_RNA) where: Base-Base interactions energy: -36.843 where: short stacking energy: -36.723 Base-Backbone interact. energy: 0.134 local terms energy: -86.096952 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -140.926099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.926099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.926099 (E_RNA) where: Base-Base interactions energy: -47.539 where: short stacking energy: -46.308 Base-Backbone interact. energy: -0.161 local terms energy: -93.226509 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -108.855185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.855185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.855185 (E_RNA) where: Base-Base interactions energy: -29.981 where: short stacking energy: -26.363 Base-Backbone interact. energy: -1.438 local terms energy: -77.436223 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: 10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -415.018237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.018237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.018237 (E_RNA) where: Base-Base interactions energy: -279.701 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.481 local terms energy: -134.836023 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -409.179859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.179859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.179859 (E_RNA) where: Base-Base interactions energy: -276.175 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.047 local terms energy: -132.958413 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -292.121660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.121660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.121660 (E_RNA) where: Base-Base interactions energy: -176.229 where: short stacking energy: -76.530 Base-Backbone interact. energy: 1.232 local terms energy: -117.125164 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -361.289856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.289856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.289856 (E_RNA) where: Base-Base interactions energy: -240.219 where: short stacking energy: -101.965 Base-Backbone interact. energy: -0.083 local terms energy: -120.987428 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -160.555674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.555674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.555674 (E_RNA) where: Base-Base interactions energy: -76.386 where: short stacking energy: -58.556 Base-Backbone interact. energy: -1.086 local terms energy: -83.083128 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -126.196834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.196834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.196834 (E_RNA) where: Base-Base interactions energy: -41.395 where: short stacking energy: -30.987 Base-Backbone interact. energy: 0.617 local terms energy: -86.016518 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: 6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -150.323727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.323727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.323727 (E_RNA) where: Base-Base interactions energy: -47.358 where: short stacking energy: -43.977 Base-Backbone interact. energy: -0.407 local terms energy: -102.558397 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -135.573071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.573071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.573071 (E_RNA) where: Base-Base interactions energy: -51.292 where: short stacking energy: -37.335 Base-Backbone interact. energy: -0.772 local terms energy: -83.509175 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -416.827525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.827525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.827525 (E_RNA) where: Base-Base interactions energy: -288.907 where: short stacking energy: -123.796 Base-Backbone interact. energy: -0.307 local terms energy: -127.690186 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -403.974473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.974473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.974473 (E_RNA) where: Base-Base interactions energy: -270.987 where: short stacking energy: -114.979 Base-Backbone interact. energy: -1.676 local terms energy: -131.311421 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -34.043 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -399.292454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.292454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.292454 (E_RNA) where: Base-Base interactions energy: -283.629 where: short stacking energy: -127.088 Base-Backbone interact. energy: -0.511 local terms energy: -115.152283 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -29.802 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: 4 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -274.529951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.529951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.529951 (E_RNA) where: Base-Base interactions energy: -168.382 where: short stacking energy: -81.048 Base-Backbone interact. energy: 1.878 local terms energy: -108.736474 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -167.321067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.321067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.321067 (E_RNA) where: Base-Base interactions energy: -67.516 where: short stacking energy: -42.265 Base-Backbone interact. energy: -0.955 local terms energy: -98.849979 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -125.261443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.261443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.261443 (E_RNA) where: Base-Base interactions energy: -45.186 where: short stacking energy: -39.900 Base-Backbone interact. energy: -0.385 local terms energy: -79.690912 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: 8.836 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: 5 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -136.958648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.958648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.958648 (E_RNA) where: Base-Base interactions energy: -62.496 where: short stacking energy: -45.981 Base-Backbone interact. energy: -2.769 local terms energy: -71.693667 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -5.587 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: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -109.381503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.381503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.381503 (E_RNA) where: Base-Base interactions energy: -27.126 where: short stacking energy: -25.969 Base-Backbone interact. energy: 2.808 local terms energy: -85.063625 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: 3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -424.248186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.248186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.248186 (E_RNA) where: Base-Base interactions energy: -278.121 where: short stacking energy: -113.564 Base-Backbone interact. energy: -1.001 local terms energy: -145.126312 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -29.148 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: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -397.065287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.065287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.065287 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.552 local terms energy: -138.853172 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -373.020549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.020549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.020549 (E_RNA) where: Base-Base interactions energy: -231.094 where: short stacking energy: -105.604 Base-Backbone interact. energy: -0.068 local terms energy: -141.858945 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -269.358843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.358843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.358843 (E_RNA) where: Base-Base interactions energy: -151.115 where: short stacking energy: -67.565 Base-Backbone interact. energy: 0.124 local terms energy: -120.418915 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -173.235571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.235571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.235571 (E_RNA) where: Base-Base interactions energy: -75.089 where: short stacking energy: -50.679 Base-Backbone interact. energy: -0.139 local terms energy: -98.007578 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -132.650618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.650618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.650618 (E_RNA) where: Base-Base interactions energy: -51.574 where: short stacking energy: -43.200 Base-Backbone interact. energy: -0.984 local terms energy: -80.092534 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -117.566193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.566193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.566193 (E_RNA) where: Base-Base interactions energy: -47.373 where: short stacking energy: -31.162 Base-Backbone interact. energy: -1.161 local terms energy: -69.928183 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: 13.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -110.402128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.402128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.402128 (E_RNA) where: Base-Base interactions energy: -38.962 where: short stacking energy: -27.939 Base-Backbone interact. energy: 0.440 local terms energy: -71.880399 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: 7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -412.911757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.911757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.911757 (E_RNA) where: Base-Base interactions energy: -278.175 where: short stacking energy: -117.157 Base-Backbone interact. energy: -1.619 local terms energy: -133.117221 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -28.770 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: 1 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -389.833298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.833298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.833298 (E_RNA) where: Base-Base interactions energy: -265.341 where: short stacking energy: -104.805 Base-Backbone interact. energy: 1.522 local terms energy: -126.014456 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -25.579 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: 2 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -355.778081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.778081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.778081 (E_RNA) where: Base-Base interactions energy: -215.488 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.502 local terms energy: -139.788253 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -268.347398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.347398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.347398 (E_RNA) where: Base-Base interactions energy: -162.523 where: short stacking energy: -73.872 Base-Backbone interact. energy: 2.075 local terms energy: -107.899559 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -12.573 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: 7 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -166.220876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.220876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.220876 (E_RNA) where: Base-Base interactions energy: -64.748 where: short stacking energy: -50.536 Base-Backbone interact. energy: -0.695 local terms energy: -101.477374 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -13.781 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: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -139.904944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.904944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.904944 (E_RNA) where: Base-Base interactions energy: -53.674 where: short stacking energy: -26.968 Base-Backbone interact. energy: 1.174 local terms energy: -87.646564 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: 1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -133.778331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.778331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.778331 (E_RNA) where: Base-Base interactions energy: -39.006 where: short stacking energy: -30.062 Base-Backbone interact. energy: -0.719 local terms energy: -94.053322 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: 1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -101.975837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.975837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.975837 (E_RNA) where: Base-Base interactions energy: -27.217 where: short stacking energy: -18.894 Base-Backbone interact. energy: 1.439 local terms energy: -77.682666 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: 6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -425.655568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.655568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.655568 (E_RNA) where: Base-Base interactions energy: -293.938 where: short stacking energy: -129.030 Base-Backbone interact. energy: 1.243 local terms energy: -132.961256 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -26.719 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: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -365.815676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.815676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.815676 (E_RNA) where: Base-Base interactions energy: -225.470 where: short stacking energy: -101.614 Base-Backbone interact. energy: -0.790 local terms energy: -139.554826 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -371.622948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.622948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.622948 (E_RNA) where: Base-Base interactions energy: -250.170 where: short stacking energy: -111.195 Base-Backbone interact. energy: -0.760 local terms energy: -120.693027 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -299.908558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.908558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.908558 (E_RNA) where: Base-Base interactions energy: -180.037 where: short stacking energy: -90.187 Base-Backbone interact. energy: -0.114 local terms energy: -119.757737 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -185.361769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.361769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.361769 (E_RNA) where: Base-Base interactions energy: -74.152 where: short stacking energy: -70.592 Base-Backbone interact. energy: 3.272 local terms energy: -114.481805 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -136.875323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.875323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.875323 (E_RNA) where: Base-Base interactions energy: -39.760 where: short stacking energy: -32.991 Base-Backbone interact. energy: -0.352 local terms energy: -97.884511 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -122.142979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.142979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.142979 (E_RNA) where: Base-Base interactions energy: -35.177 where: short stacking energy: -29.430 Base-Backbone interact. energy: -1.047 local terms energy: -85.918460 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: 2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -105.226468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.226468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.226468 (E_RNA) where: Base-Base interactions energy: -37.678 where: short stacking energy: -30.139 Base-Backbone interact. energy: 0.423 local terms energy: -70.052780 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: 10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -414.852760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.852760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.852760 (E_RNA) where: Base-Base interactions energy: -282.484 where: short stacking energy: -124.266 Base-Backbone interact. energy: -0.444 local terms energy: -131.924879 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -362.479623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.479623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.479623 (E_RNA) where: Base-Base interactions energy: -231.415 where: short stacking energy: -105.320 Base-Backbone interact. energy: -0.718 local terms energy: -130.346702 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -376.422968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.422968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.422968 (E_RNA) where: Base-Base interactions energy: -247.511 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.259 local terms energy: -128.652444 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -296.072294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.072294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.072294 (E_RNA) where: Base-Base interactions energy: -179.670 where: short stacking energy: -86.424 Base-Backbone interact. energy: 0.244 local terms energy: -116.646496 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -13.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -144.621188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.621188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.621188 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -42.044 Base-Backbone interact. energy: -2.029 local terms energy: -98.390546 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: 4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -150.325612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.325612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.325612 (E_RNA) where: Base-Base interactions energy: -59.376 where: short stacking energy: -47.857 Base-Backbone interact. energy: -0.490 local terms energy: -90.459185 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -23.321 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -116.874436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.874436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.874436 (E_RNA) where: Base-Base interactions energy: -42.316 where: short stacking energy: -36.278 Base-Backbone interact. energy: 2.554 local terms energy: -77.112797 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: 6.610 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: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -110.544329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.544329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.544329 (E_RNA) where: Base-Base interactions energy: -32.532 where: short stacking energy: -30.904 Base-Backbone interact. energy: 0.313 local terms energy: -78.609456 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: 10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -427.925002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.925002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.925002 (E_RNA) where: Base-Base interactions energy: -291.901 where: short stacking energy: -118.771 Base-Backbone interact. energy: 0.715 local terms energy: -136.738615 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -21.600 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -374.806422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.806422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.806422 (E_RNA) where: Base-Base interactions energy: -243.469 where: short stacking energy: -104.663 Base-Backbone interact. energy: -1.301 local terms energy: -130.036439 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -17.939 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -358.975486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.975486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.975486 (E_RNA) where: Base-Base interactions energy: -219.410 where: short stacking energy: -91.022 Base-Backbone interact. energy: -0.429 local terms energy: -139.135825 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -311.062780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.062780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.062780 (E_RNA) where: Base-Base interactions energy: -199.155 where: short stacking energy: -90.460 Base-Backbone interact. energy: 1.241 local terms energy: -113.149259 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -14.089 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: 6 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -135.789362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.789362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.789362 (E_RNA) where: Base-Base interactions energy: -54.932 where: short stacking energy: -46.232 Base-Backbone interact. energy: 0.100 local terms energy: -81.079591 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: 4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -149.764389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.764389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.764389 (E_RNA) where: Base-Base interactions energy: -62.647 where: short stacking energy: -56.432 Base-Backbone interact. energy: -0.816 local terms energy: -87.441236 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -140.292249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.292249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.292249 (E_RNA) where: Base-Base interactions energy: -51.909 where: short stacking energy: -41.768 Base-Backbone interact. energy: -0.381 local terms energy: -88.002439 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -119.960024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.960024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.960024 (E_RNA) where: Base-Base interactions energy: -50.750 where: short stacking energy: -49.144 Base-Backbone interact. energy: 2.491 local terms energy: -71.701130 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: 2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -438.557473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.557473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.557473 (E_RNA) where: Base-Base interactions energy: -293.564 where: short stacking energy: -128.708 Base-Backbone interact. energy: -0.070 local terms energy: -144.923888 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -410.586935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.586935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.586935 (E_RNA) where: Base-Base interactions energy: -271.977 where: short stacking energy: -113.144 Base-Backbone interact. energy: -0.090 local terms energy: -138.519389 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -350.922785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.922785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.922785 (E_RNA) where: Base-Base interactions energy: -233.329 where: short stacking energy: -102.014 Base-Backbone interact. energy: 0.234 local terms energy: -117.827493 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -300.220023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.220023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.220023 (E_RNA) where: Base-Base interactions energy: -179.214 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.330 local terms energy: -120.675472 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -20.191 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -150.652842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.652842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.652842 (E_RNA) where: Base-Base interactions energy: -59.013 where: short stacking energy: -49.332 Base-Backbone interact. energy: -0.383 local terms energy: -93.159237 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -6.665 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: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -138.439807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.439807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.439807 (E_RNA) where: Base-Base interactions energy: -48.348 where: short stacking energy: -34.273 Base-Backbone interact. energy: -0.277 local terms energy: -89.814625 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: 2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -127.647601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.647601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.647601 (E_RNA) where: Base-Base interactions energy: -46.626 where: short stacking energy: -28.225 Base-Backbone interact. energy: 0.234 local terms energy: -81.255306 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: 3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -136.120527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.120527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.120527 (E_RNA) where: Base-Base interactions energy: -58.549 where: short stacking energy: -45.621 Base-Backbone interact. energy: -0.712 local terms energy: -76.859701 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -3.506 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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -451.512236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.512236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.512236 (E_RNA) where: Base-Base interactions energy: -310.640 where: short stacking energy: -126.695 Base-Backbone interact. energy: 0.128 local terms energy: -141.000403 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -37.616 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: 1 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -402.882301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.882301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.882301 (E_RNA) where: Base-Base interactions energy: -266.251 where: short stacking energy: -115.461 Base-Backbone interact. energy: -0.290 local terms energy: -136.341472 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -24.980 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: 2 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -338.398742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.398742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.398742 (E_RNA) where: Base-Base interactions energy: -211.161 where: short stacking energy: -100.496 Base-Backbone interact. energy: -0.110 local terms energy: -127.127059 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -304.742827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.742827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.742827 (E_RNA) where: Base-Base interactions energy: -190.523 where: short stacking energy: -95.453 Base-Backbone interact. energy: -0.518 local terms energy: -113.701469 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -23.048 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: 191 Temperature: 1.157143 Total energy: -144.432916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.432916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.432916 (E_RNA) where: Base-Base interactions energy: -52.590 where: short stacking energy: -47.270 Base-Backbone interact. energy: -0.845 local terms energy: -94.765305 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.767 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -158.758195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.758195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.758195 (E_RNA) where: Base-Base interactions energy: -58.802 where: short stacking energy: -36.667 Base-Backbone interact. energy: -1.367 local terms energy: -98.589262 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -149.544169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.544169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.544169 (E_RNA) where: Base-Base interactions energy: -48.387 where: short stacking energy: -46.379 Base-Backbone interact. energy: -0.154 local terms energy: -104.230021 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -111.266461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.266461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.266461 (E_RNA) where: Base-Base interactions energy: -27.661 where: short stacking energy: -22.746 Base-Backbone interact. energy: -0.017 local terms energy: -83.589204 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -9.051 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: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -436.938385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.938385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.938385 (E_RNA) where: Base-Base interactions energy: -295.837 where: short stacking energy: -115.274 Base-Backbone interact. energy: -0.541 local terms energy: -140.560718 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -397.603595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.603595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.603595 (E_RNA) where: Base-Base interactions energy: -265.458 where: short stacking energy: -120.870 Base-Backbone interact. energy: 0.398 local terms energy: -132.543765 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -29.305 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: 2 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -375.325414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.325414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.325414 (E_RNA) where: Base-Base interactions energy: -240.314 where: short stacking energy: -94.116 Base-Backbone interact. energy: -1.997 local terms energy: -133.014848 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -288.037464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.037464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.037464 (E_RNA) where: Base-Base interactions energy: -170.041 where: short stacking energy: -83.774 Base-Backbone interact. energy: -0.163 local terms energy: -117.833794 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -171.574908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.574908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.574908 (E_RNA) where: Base-Base interactions energy: -74.504 where: short stacking energy: -52.099 Base-Backbone interact. energy: -0.631 local terms energy: -96.440150 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -150.959944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.959944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.959944 (E_RNA) where: Base-Base interactions energy: -53.555 where: short stacking energy: -52.725 Base-Backbone interact. energy: -0.043 local terms energy: -100.800876 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: 0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -138.312531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.312531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.312531 (E_RNA) where: Base-Base interactions energy: -58.309 where: short stacking energy: -37.494 Base-Backbone interact. energy: -1.721 local terms energy: -78.281593 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: 6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -140.098825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.098825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.098825 (E_RNA) where: Base-Base interactions energy: -48.508 where: short stacking energy: -45.702 Base-Backbone interact. energy: 0.088 local terms energy: -93.680531 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -429.252360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.252360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.252360 (E_RNA) where: Base-Base interactions energy: -286.021 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.261 local terms energy: -142.969517 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -415.718904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.718904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.718904 (E_RNA) where: Base-Base interactions energy: -279.597 where: short stacking energy: -119.803 Base-Backbone interact. energy: -0.846 local terms energy: -135.275969 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -30.656 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: 2 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -360.358350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.358350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.358350 (E_RNA) where: Base-Base interactions energy: -241.905 where: short stacking energy: -99.480 Base-Backbone interact. energy: -2.245 local terms energy: -116.427984 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.427 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: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -322.938742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.938742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.938742 (E_RNA) where: Base-Base interactions energy: -196.951 where: short stacking energy: -99.520 Base-Backbone interact. energy: -0.277 local terms energy: -125.711271 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -162.480793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.480793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.480793 (E_RNA) where: Base-Base interactions energy: -65.354 where: short stacking energy: -47.484 Base-Backbone interact. energy: -1.049 local terms energy: -96.077744 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -147.423700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.423700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.423700 (E_RNA) where: Base-Base interactions energy: -53.039 where: short stacking energy: -35.267 Base-Backbone interact. energy: -0.529 local terms energy: -93.855426 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -140.831060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.831060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.831060 (E_RNA) where: Base-Base interactions energy: -43.888 where: short stacking energy: -32.416 Base-Backbone interact. energy: -0.216 local terms energy: -98.748965 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -8.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -130.341562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.341562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.341562 (E_RNA) where: Base-Base interactions energy: -41.897 where: short stacking energy: -42.776 Base-Backbone interact. energy: 2.001 local terms energy: -90.909846 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -460.926068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.926068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.926068 (E_RNA) where: Base-Base interactions energy: -306.610 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.010 local terms energy: -154.305869 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -402.544643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.544643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.544643 (E_RNA) where: Base-Base interactions energy: -262.057 where: short stacking energy: -113.611 Base-Backbone interact. energy: -0.397 local terms energy: -140.090426 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -367.907922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.907922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.907922 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -112.246 Base-Backbone interact. energy: -0.105 local terms energy: -133.257763 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -28.796 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: 4 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -330.380053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.380053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.380053 (E_RNA) where: Base-Base interactions energy: -202.945 where: short stacking energy: -99.452 Base-Backbone interact. energy: -0.603 local terms energy: -126.831404 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -146.358630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.358630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.358630 (E_RNA) where: Base-Base interactions energy: -47.236 where: short stacking energy: -38.166 Base-Backbone interact. energy: -0.416 local terms energy: -98.707005 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -153.126950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.126950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.126950 (E_RNA) where: Base-Base interactions energy: -64.164 where: short stacking energy: -42.117 Base-Backbone interact. energy: 0.152 local terms energy: -89.114938 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -11.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -121.497595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.497595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.497595 (E_RNA) where: Base-Base interactions energy: -39.268 where: short stacking energy: -32.481 Base-Backbone interact. energy: 4.572 local terms energy: -87.608069 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: 10.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -123.594512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.594512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.594512 (E_RNA) where: Base-Base interactions energy: -41.076 where: short stacking energy: -29.905 Base-Backbone interact. energy: -0.087 local terms energy: -82.431467 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: 4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -478.168237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.168237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.168237 (E_RNA) where: Base-Base interactions energy: -318.392 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.176 local terms energy: -159.600821 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -395.179292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.179292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.179292 (E_RNA) where: Base-Base interactions energy: -266.499 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.259 local terms energy: -128.421306 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -356.458234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.458234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.458234 (E_RNA) where: Base-Base interactions energy: -217.604 where: short stacking energy: -97.069 Base-Backbone interact. energy: -1.416 local terms energy: -137.489971 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -326.022234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.022234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.022234 (E_RNA) where: Base-Base interactions energy: -198.394 where: short stacking energy: -86.752 Base-Backbone interact. energy: -1.027 local terms energy: -126.600314 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -22.496 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: 5 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -144.061152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.061152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.061152 (E_RNA) where: Base-Base interactions energy: -77.577 where: short stacking energy: -45.132 Base-Backbone interact. energy: -0.776 local terms energy: -65.708808 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -3.104 tors. eta vs tors. theta energy: 5.211 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -135.535806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.535806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.535806 (E_RNA) where: Base-Base interactions energy: -48.264 where: short stacking energy: -34.093 Base-Backbone interact. energy: -0.383 local terms energy: -86.888888 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -8.984 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -138.073800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.073800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.073800 (E_RNA) where: Base-Base interactions energy: -55.950 where: short stacking energy: -46.362 Base-Backbone interact. energy: 0.425 local terms energy: -82.548769 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -114.760232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.760232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.760232 (E_RNA) where: Base-Base interactions energy: -32.378 where: short stacking energy: -29.597 Base-Backbone interact. energy: 0.770 local terms energy: -83.547262 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: 4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -460.392075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.392075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.392075 (E_RNA) where: Base-Base interactions energy: -309.673 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.197 local terms energy: -150.521989 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -402.084831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.084831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.084831 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -113.948 Base-Backbone interact. energy: -1.677 local terms energy: -134.243599 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -344.395723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.395723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.395723 (E_RNA) where: Base-Base interactions energy: -219.760 where: short stacking energy: -95.400 Base-Backbone interact. energy: 0.790 local terms energy: -125.426330 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -27.297 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: 4 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -313.177911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.177911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.177911 (E_RNA) where: Base-Base interactions energy: -191.013 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.142 local terms energy: -122.231230 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -160.589292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.589292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.589292 (E_RNA) where: Base-Base interactions energy: -74.640 where: short stacking energy: -54.052 Base-Backbone interact. energy: -0.471 local terms energy: -85.478477 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: 6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -162.697169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.697169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.697169 (E_RNA) where: Base-Base interactions energy: -63.714 where: short stacking energy: -54.266 Base-Backbone interact. energy: -1.438 local terms energy: -97.544585 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -137.232932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.232932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.232932 (E_RNA) where: Base-Base interactions energy: -53.685 where: short stacking energy: -44.498 Base-Backbone interact. energy: -0.760 local terms energy: -82.787646 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -13.507 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: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -139.710874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.710874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.710874 (E_RNA) where: Base-Base interactions energy: -48.886 where: short stacking energy: -38.019 Base-Backbone interact. energy: -0.412 local terms energy: -92.574528 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -17.495 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: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -470.162031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.162031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.162031 (E_RNA) where: Base-Base interactions energy: -305.129 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.192 local terms energy: -164.840757 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -41.691 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: 1 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -394.542955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.542955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.542955 (E_RNA) where: Base-Base interactions energy: -257.343 where: short stacking energy: -114.319 Base-Backbone interact. energy: -1.215 local terms energy: -135.984298 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -371.548809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.548809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.548809 (E_RNA) where: Base-Base interactions energy: -242.047 where: short stacking energy: -110.098 Base-Backbone interact. energy: -1.872 local terms energy: -127.629896 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -283.628132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.628132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.628132 (E_RNA) where: Base-Base interactions energy: -165.101 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.584 local terms energy: -118.259989 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -165.279746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.279746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.279746 (E_RNA) where: Base-Base interactions energy: -69.735 where: short stacking energy: -56.731 Base-Backbone interact. energy: 0.088 local terms energy: -95.632195 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -138.883858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.883858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.883858 (E_RNA) where: Base-Base interactions energy: -46.468 where: short stacking energy: -29.393 Base-Backbone interact. energy: -0.183 local terms energy: -92.233261 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -127.561905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.561905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.561905 (E_RNA) where: Base-Base interactions energy: -43.041 where: short stacking energy: -37.084 Base-Backbone interact. energy: 2.777 local terms energy: -87.297757 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: 1.777 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -111.522624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.522624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.522624 (E_RNA) where: Base-Base interactions energy: -41.697 where: short stacking energy: -31.776 Base-Backbone interact. energy: 1.134 local terms energy: -70.959646 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: 9.099 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: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -457.622573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.622573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.622573 (E_RNA) where: Base-Base interactions energy: -300.931 where: short stacking energy: -133.115 Base-Backbone interact. energy: -0.614 local terms energy: -156.076947 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -400.885964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.885964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.885964 (E_RNA) where: Base-Base interactions energy: -261.899 where: short stacking energy: -120.952 Base-Backbone interact. energy: -3.031 local terms energy: -135.955702 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -29.084 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: 2 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -373.748976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.748976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.748976 (E_RNA) where: Base-Base interactions energy: -247.100 where: short stacking energy: -112.097 Base-Backbone interact. energy: -0.455 local terms energy: -126.194520 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -274.591646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.591646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.591646 (E_RNA) where: Base-Base interactions energy: -168.768 where: short stacking energy: -73.994 Base-Backbone interact. energy: 3.732 local terms energy: -110.558865 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -130.302335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.302335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.302335 (E_RNA) where: Base-Base interactions energy: -49.189 where: short stacking energy: -33.818 Base-Backbone interact. energy: -1.148 local terms energy: -79.965022 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -132.590378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.590378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.590378 (E_RNA) where: Base-Base interactions energy: -56.713 where: short stacking energy: -35.829 Base-Backbone interact. energy: -0.522 local terms energy: -75.355646 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: 7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -143.314884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.314884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.314884 (E_RNA) where: Base-Base interactions energy: -60.639 where: short stacking energy: -45.372 Base-Backbone interact. energy: -0.448 local terms energy: -82.227837 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: 3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -115.568754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.568754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.568754 (E_RNA) where: Base-Base interactions energy: -40.763 where: short stacking energy: -33.260 Base-Backbone interact. energy: 2.461 local terms energy: -77.266490 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: 2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -454.484949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.484949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.484949 (E_RNA) where: Base-Base interactions energy: -305.516 where: short stacking energy: -136.145 Base-Backbone interact. energy: -0.108 local terms energy: -148.861125 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -397.569873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.569873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.569873 (E_RNA) where: Base-Base interactions energy: -269.574 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.753 local terms energy: -127.243079 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -379.225125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.225125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.225125 (E_RNA) where: Base-Base interactions energy: -242.420 where: short stacking energy: -109.473 Base-Backbone interact. energy: -0.103 local terms energy: -137.761003 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -249.826556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.826556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.826556 (E_RNA) where: Base-Base interactions energy: -135.064 where: short stacking energy: -75.274 Base-Backbone interact. energy: 2.054 local terms energy: -117.153989 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -143.433284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.433284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.433284 (E_RNA) where: Base-Base interactions energy: -51.427 where: short stacking energy: -33.921 Base-Backbone interact. energy: -0.518 local terms energy: -91.832813 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -137.197752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.197752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.197752 (E_RNA) where: Base-Base interactions energy: -49.929 where: short stacking energy: -39.703 Base-Backbone interact. energy: -0.950 local terms energy: -86.318765 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: 3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -146.989351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.989351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.989351 (E_RNA) where: Base-Base interactions energy: -64.873 where: short stacking energy: -44.331 Base-Backbone interact. energy: 0.049 local terms energy: -82.165343 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -131.128981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.128981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.128981 (E_RNA) where: Base-Base interactions energy: -57.954 where: short stacking energy: -40.530 Base-Backbone interact. energy: -0.801 local terms energy: -72.373793 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -430.681215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.681215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.681215 (E_RNA) where: Base-Base interactions energy: -294.249 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.248 local terms energy: -136.184012 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -37.227 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: 200 Temperature: 0.964286 Total energy: -410.770692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.770692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.770692 (E_RNA) where: Base-Base interactions energy: -262.132 where: short stacking energy: -127.982 Base-Backbone interact. energy: -0.362 local terms energy: -148.276638 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -381.160386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.160386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.160386 (E_RNA) where: Base-Base interactions energy: -236.773 where: short stacking energy: -123.749 Base-Backbone interact. energy: -0.019 local terms energy: -144.879689 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -262.097034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.097034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.097034 (E_RNA) where: Base-Base interactions energy: -151.804 where: short stacking energy: -75.434 Base-Backbone interact. energy: -0.396 local terms energy: -109.896948 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -183.428334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.428334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.428334 (E_RNA) where: Base-Base interactions energy: -96.615 where: short stacking energy: -66.540 Base-Backbone interact. energy: 0.791 local terms energy: -87.604344 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -10.446 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: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -136.171163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.171163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.171163 (E_RNA) where: Base-Base interactions energy: -49.722 where: short stacking energy: -49.993 Base-Backbone interact. energy: -0.676 local terms energy: -85.832820 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -130.125989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.125989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.125989 (E_RNA) where: Base-Base interactions energy: -46.900 where: short stacking energy: -29.702 Base-Backbone interact. energy: -1.209 local terms energy: -82.016957 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: 1.423 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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -118.551312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.551312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.551312 (E_RNA) where: Base-Base interactions energy: -38.708 where: short stacking energy: -28.422 Base-Backbone interact. energy: -1.353 local terms energy: -78.490637 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -0.364 tors. eta vs tors. theta energy: 0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -456.727985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.727985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.727985 (E_RNA) where: Base-Base interactions energy: -300.967 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.360 local terms energy: -155.506027 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -414.604478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.604478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.604478 (E_RNA) where: Base-Base interactions energy: -282.442 where: short stacking energy: -125.089 Base-Backbone interact. energy: -0.293 local terms energy: -131.869471 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -370.923563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.923563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.923563 (E_RNA) where: Base-Base interactions energy: -236.241 where: short stacking energy: -110.563 Base-Backbone interact. energy: -0.819 local terms energy: -133.905091 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -249.281617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.281617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.281617 (E_RNA) where: Base-Base interactions energy: -149.941 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.155 local terms energy: -99.185404 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -11.312 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: 6 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -208.783357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.783357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.783357 (E_RNA) where: Base-Base interactions energy: -104.465 where: short stacking energy: -55.502 Base-Backbone interact. energy: -0.298 local terms energy: -104.020628 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -7.545 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: 7 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -118.114299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.114299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.114299 (E_RNA) where: Base-Base interactions energy: -34.254 where: short stacking energy: -29.349 Base-Backbone interact. energy: 0.626 local terms energy: -87.309901 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: 8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -112.102322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.102322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.102322 (E_RNA) where: Base-Base interactions energy: -38.055 where: short stacking energy: -25.350 Base-Backbone interact. energy: 1.288 local terms energy: -75.335608 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: 11.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -109.566534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.566534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.566534 (E_RNA) where: Base-Base interactions energy: -44.066 where: short stacking energy: -38.616 Base-Backbone interact. energy: -0.439 local terms energy: -65.061712 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: 4.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -440.091131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.091131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.091131 (E_RNA) where: Base-Base interactions energy: -287.570 where: short stacking energy: -122.639 Base-Backbone interact. energy: 0.605 local terms energy: -153.126219 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -414.866029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.866029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.866029 (E_RNA) where: Base-Base interactions energy: -264.016 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.669 local terms energy: -150.180451 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -385.230587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.230587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.230587 (E_RNA) where: Base-Base interactions energy: -243.573 where: short stacking energy: -108.018 Base-Backbone interact. energy: -0.527 local terms energy: -141.130802 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -266.072606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.072606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.072606 (E_RNA) where: Base-Base interactions energy: -160.229 where: short stacking energy: -83.938 Base-Backbone interact. energy: -0.615 local terms energy: -105.228729 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -207.004164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.004164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.004164 (E_RNA) where: Base-Base interactions energy: -97.672 where: short stacking energy: -62.593 Base-Backbone interact. energy: 2.276 local terms energy: -111.608429 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -135.150721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.150721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.150721 (E_RNA) where: Base-Base interactions energy: -45.020 where: short stacking energy: -32.042 Base-Backbone interact. energy: -1.003 local terms energy: -89.128037 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -130.969776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.969776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.969776 (E_RNA) where: Base-Base interactions energy: -41.025 where: short stacking energy: -30.299 Base-Backbone interact. energy: -1.028 local terms energy: -89.151947 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: 5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -107.236915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.236915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.236915 (E_RNA) where: Base-Base interactions energy: -27.389 where: short stacking energy: -20.468 Base-Backbone interact. energy: -0.446 local terms energy: -79.401942 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: 8.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -450.596916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.596916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.596916 (E_RNA) where: Base-Base interactions energy: -299.652 where: short stacking energy: -129.054 Base-Backbone interact. energy: -0.487 local terms energy: -150.457135 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -400.430552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.430552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.430552 (E_RNA) where: Base-Base interactions energy: -264.969 where: short stacking energy: -125.826 Base-Backbone interact. energy: 0.227 local terms energy: -135.688925 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -390.424623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.424623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.424623 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.583 local terms energy: -137.644505 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -256.311604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.311604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.311604 (E_RNA) where: Base-Base interactions energy: -134.419 where: short stacking energy: -72.469 Base-Backbone interact. energy: -0.527 local terms energy: -121.365704 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -192.787755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.787755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.787755 (E_RNA) where: Base-Base interactions energy: -94.631 where: short stacking energy: -38.008 Base-Backbone interact. energy: -1.999 local terms energy: -96.157342 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -140.496635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.496635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.496635 (E_RNA) where: Base-Base interactions energy: -54.205 where: short stacking energy: -48.043 Base-Backbone interact. energy: 0.014 local terms energy: -86.305972 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: 1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -125.673498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.673498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.673498 (E_RNA) where: Base-Base interactions energy: -44.861 where: short stacking energy: -44.125 Base-Backbone interact. energy: -0.466 local terms energy: -81.445355 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -117.518580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.518580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.518580 (E_RNA) where: Base-Base interactions energy: -44.382 where: short stacking energy: -35.969 Base-Backbone interact. energy: 1.149 local terms energy: -74.286344 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: 4.865 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -430.665068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.665068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.665068 (E_RNA) where: Base-Base interactions energy: -292.503 where: short stacking energy: -122.927 Base-Backbone interact. energy: -0.070 local terms energy: -138.092063 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -28.292 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: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -406.290139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.290139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.290139 (E_RNA) where: Base-Base interactions energy: -259.352 where: short stacking energy: -126.506 Base-Backbone interact. energy: -0.877 local terms energy: -146.061124 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -19.581 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: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -380.803242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.803242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.803242 (E_RNA) where: Base-Base interactions energy: -250.939 where: short stacking energy: -119.438 Base-Backbone interact. energy: -1.281 local terms energy: -128.583361 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -16.710 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -263.797952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.797952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.797952 (E_RNA) where: Base-Base interactions energy: -156.774 where: short stacking energy: -75.058 Base-Backbone interact. energy: 1.235 local terms energy: -108.258857 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -228.150806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.150806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.150806 (E_RNA) where: Base-Base interactions energy: -131.112 where: short stacking energy: -60.860 Base-Backbone interact. energy: -1.531 local terms energy: -95.508016 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -130.184657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.184657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.184657 (E_RNA) where: Base-Base interactions energy: -38.009 where: short stacking energy: -22.852 Base-Backbone interact. energy: 0.398 local terms energy: -92.804116 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: 7.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -137.838146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.838146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.838146 (E_RNA) where: Base-Base interactions energy: -53.670 where: short stacking energy: -34.296 Base-Backbone interact. energy: -0.252 local terms energy: -83.916500 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: 2.797 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: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -109.339069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.339069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.339069 (E_RNA) where: Base-Base interactions energy: -26.737 where: short stacking energy: -25.640 Base-Backbone interact. energy: -1.124 local terms energy: -81.646009 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: 11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -451.162528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.162528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.162528 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -134.954 Base-Backbone interact. energy: -0.361 local terms energy: -150.137196 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -31.150 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: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -425.570815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.570815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.570815 (E_RNA) where: Base-Base interactions energy: -283.075 where: short stacking energy: -125.857 Base-Backbone interact. energy: -0.953 local terms energy: -141.542328 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -34.603 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: 2 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -381.977277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.977277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.977277 (E_RNA) where: Base-Base interactions energy: -245.069 where: short stacking energy: -116.144 Base-Backbone interact. energy: 0.646 local terms energy: -137.883337 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -247.407805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.407805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.407805 (E_RNA) where: Base-Base interactions energy: -126.139 where: short stacking energy: -55.256 Base-Backbone interact. energy: -0.437 local terms energy: -120.832011 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -11.218 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: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -229.982659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.982659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.982659 (E_RNA) where: Base-Base interactions energy: -131.034 where: short stacking energy: -59.975 Base-Backbone interact. energy: -0.891 local terms energy: -98.057899 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -137.381206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.381206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.381206 (E_RNA) where: Base-Base interactions energy: -50.695 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.589 local terms energy: -86.097155 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: 7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -141.497823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.497823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.497823 (E_RNA) where: Base-Base interactions energy: -59.971 where: short stacking energy: -49.579 Base-Backbone interact. energy: -2.025 local terms energy: -79.501312 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: 0.041 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -104.668532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.668532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.668532 (E_RNA) where: Base-Base interactions energy: -36.189 where: short stacking energy: -25.725 Base-Backbone interact. energy: 1.201 local terms energy: -69.681103 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: 13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -465.060380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.060380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.060380 (E_RNA) where: Base-Base interactions energy: -312.271 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.502 local terms energy: -152.287739 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -405.781143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.781143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.781143 (E_RNA) where: Base-Base interactions energy: -270.945 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.422 local terms energy: -134.413551 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -385.293872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.293872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.293872 (E_RNA) where: Base-Base interactions energy: -241.451 where: short stacking energy: -112.902 Base-Backbone interact. energy: -0.398 local terms energy: -143.487357 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -253.412692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.412692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.412692 (E_RNA) where: Base-Base interactions energy: -131.262 where: short stacking energy: -80.540 Base-Backbone interact. energy: 0.392 local terms energy: -122.542423 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -225.938729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.938729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.938729 (E_RNA) where: Base-Base interactions energy: -137.904 where: short stacking energy: -60.928 Base-Backbone interact. energy: -0.247 local terms energy: -87.787187 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -139.742067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.742067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.742067 (E_RNA) where: Base-Base interactions energy: -50.623 where: short stacking energy: -47.610 Base-Backbone interact. energy: -0.476 local terms energy: -88.643326 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -18.513 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: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -99.730689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.730689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.730689 (E_RNA) where: Base-Base interactions energy: -23.728 where: short stacking energy: -20.568 Base-Backbone interact. energy: 0.012 local terms energy: -76.091010 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: 7.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -106.762720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.762720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.762720 (E_RNA) where: Base-Base interactions energy: -33.387 where: short stacking energy: -33.387 Base-Backbone interact. energy: 0.737 local terms energy: -74.113228 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: 5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -460.736514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.736514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.736514 (E_RNA) where: Base-Base interactions energy: -311.564 where: short stacking energy: -140.899 Base-Backbone interact. energy: -1.228 local terms energy: -147.944506 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -34.301 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: 1 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -407.156241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.156241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.156241 (E_RNA) where: Base-Base interactions energy: -256.827 where: short stacking energy: -121.893 Base-Backbone interact. energy: -1.364 local terms energy: -148.965268 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -30.671 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: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -391.484141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.484141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.484141 (E_RNA) where: Base-Base interactions energy: -245.682 where: short stacking energy: -125.441 Base-Backbone interact. energy: -0.234 local terms energy: -147.248498 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -250.211227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.211227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.211227 (E_RNA) where: Base-Base interactions energy: -146.643 where: short stacking energy: -79.614 Base-Backbone interact. energy: 0.975 local terms energy: -104.543311 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -20.043 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: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -202.668836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.668836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.668836 (E_RNA) where: Base-Base interactions energy: -116.360 where: short stacking energy: -54.395 Base-Backbone interact. energy: 4.867 local terms energy: -91.176499 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -159.282052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.282052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.282052 (E_RNA) where: Base-Base interactions energy: -69.095 where: short stacking energy: -56.684 Base-Backbone interact. energy: -0.610 local terms energy: -93.095604 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -118.890053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.890053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.890053 (E_RNA) where: Base-Base interactions energy: -39.234 where: short stacking energy: -37.460 Base-Backbone interact. energy: 1.481 local terms energy: -81.136549 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -16.267 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: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -121.119915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.119915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.119915 (E_RNA) where: Base-Base interactions energy: -61.413 where: short stacking energy: -40.313 Base-Backbone interact. energy: -0.416 local terms energy: -59.291332 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: 6.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -433.893926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.893926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.893926 (E_RNA) where: Base-Base interactions energy: -277.832 where: short stacking energy: -123.239 Base-Backbone interact. energy: -0.205 local terms energy: -155.857650 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -35.349 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: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -409.954486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.954486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.954486 (E_RNA) where: Base-Base interactions energy: -271.767 where: short stacking energy: -114.652 Base-Backbone interact. energy: -0.119 local terms energy: -138.068849 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -27.651 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: 2 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -379.461326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.461326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.461326 (E_RNA) where: Base-Base interactions energy: -255.469 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.142 local terms energy: -126.404337 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -242.009090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.009090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.009090 (E_RNA) where: Base-Base interactions energy: -133.146 where: short stacking energy: -75.338 Base-Backbone interact. energy: -0.635 local terms energy: -108.227562 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -12.426 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: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -235.657399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.657399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.657399 (E_RNA) where: Base-Base interactions energy: -137.805 where: short stacking energy: -61.752 Base-Backbone interact. energy: 0.870 local terms energy: -98.722183 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -138.481528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.481528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.481528 (E_RNA) where: Base-Base interactions energy: -34.202 where: short stacking energy: -29.819 Base-Backbone interact. energy: 1.296 local terms energy: -106.144969 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: 2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -134.457926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.457926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.457926 (E_RNA) where: Base-Base interactions energy: -39.697 where: short stacking energy: -39.697 Base-Backbone interact. energy: -0.252 local terms energy: -95.130172 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -130.354846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.354846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.354846 (E_RNA) where: Base-Base interactions energy: -45.092 where: short stacking energy: -27.069 Base-Backbone interact. energy: -0.870 local terms energy: -84.393003 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: 5.500 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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -449.816553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.816553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.816553 (E_RNA) where: Base-Base interactions energy: -296.418 where: short stacking energy: -127.792 Base-Backbone interact. energy: -0.159 local terms energy: -154.172524 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -397.609262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.609262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.609262 (E_RNA) where: Base-Base interactions energy: -273.341 where: short stacking energy: -121.135 Base-Backbone interact. energy: 0.662 local terms energy: -124.930937 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -25.182 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: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -348.472934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.472934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.472934 (E_RNA) where: Base-Base interactions energy: -213.253 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.555 local terms energy: -134.848188 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -239.738906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.738906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.738906 (E_RNA) where: Base-Base interactions energy: -143.683 where: short stacking energy: -64.798 Base-Backbone interact. energy: 0.429 local terms energy: -96.484307 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -228.385867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.385867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.385867 (E_RNA) where: Base-Base interactions energy: -118.839 where: short stacking energy: -56.250 Base-Backbone interact. energy: 1.514 local terms energy: -111.060655 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.898 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -142.964806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.964806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.964806 (E_RNA) where: Base-Base interactions energy: -46.812 where: short stacking energy: -41.344 Base-Backbone interact. energy: -0.609 local terms energy: -95.571947 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -18.102 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: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -150.794594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.794594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.794594 (E_RNA) where: Base-Base interactions energy: -53.038 where: short stacking energy: -44.007 Base-Backbone interact. energy: 0.508 local terms energy: -98.264246 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -122.982881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.982881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.982881 (E_RNA) where: Base-Base interactions energy: -27.973 where: short stacking energy: -27.090 Base-Backbone interact. energy: -0.787 local terms energy: -94.222581 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: 0.177 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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -441.442663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.442663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.442663 (E_RNA) where: Base-Base interactions energy: -292.333 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.209 local terms energy: -148.901253 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -401.560539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.560539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.560539 (E_RNA) where: Base-Base interactions energy: -275.958 where: short stacking energy: -127.400 Base-Backbone interact. energy: -1.442 local terms energy: -124.160894 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -29.455 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: 2 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -357.181640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.181640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.181640 (E_RNA) where: Base-Base interactions energy: -224.074 where: short stacking energy: -104.944 Base-Backbone interact. energy: -0.709 local terms energy: -132.398051 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -239.456297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.456297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.456297 (E_RNA) where: Base-Base interactions energy: -127.244 where: short stacking energy: -71.862 Base-Backbone interact. energy: 0.179 local terms energy: -112.391703 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -20.185 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -217.161195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.161195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.161195 (E_RNA) where: Base-Base interactions energy: -118.139 where: short stacking energy: -60.089 Base-Backbone interact. energy: -0.556 local terms energy: -98.466015 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -3.751 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: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -146.183041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.183041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.183041 (E_RNA) where: Base-Base interactions energy: -53.683 where: short stacking energy: -47.881 Base-Backbone interact. energy: -0.460 local terms energy: -92.039466 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -137.753992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.753992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.753992 (E_RNA) where: Base-Base interactions energy: -44.289 where: short stacking energy: -35.775 Base-Backbone interact. energy: 0.360 local terms energy: -93.824993 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: 7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -103.076976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.076976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.076976 (E_RNA) where: Base-Base interactions energy: -30.346 where: short stacking energy: -30.546 Base-Backbone interact. energy: 0.257 local terms energy: -72.988108 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: 9.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -452.951855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.951855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.951855 (E_RNA) where: Base-Base interactions energy: -293.971 where: short stacking energy: -142.340 Base-Backbone interact. energy: -0.730 local terms energy: -158.250886 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -39.302 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: 1 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -378.952400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.952400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.952400 (E_RNA) where: Base-Base interactions energy: -245.475 where: short stacking energy: -117.344 Base-Backbone interact. energy: -1.049 local terms energy: -132.429053 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -30.253 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: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -355.709313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.709313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.709313 (E_RNA) where: Base-Base interactions energy: -227.796 where: short stacking energy: -108.097 Base-Backbone interact. energy: -1.179 local terms energy: -126.734745 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -31.762 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: 6 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -260.329999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.329999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.329999 (E_RNA) where: Base-Base interactions energy: -138.539 where: short stacking energy: -63.105 Base-Backbone interact. energy: -0.419 local terms energy: -121.372195 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -215.495270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.495270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.495270 (E_RNA) where: Base-Base interactions energy: -111.863 where: short stacking energy: -71.689 Base-Backbone interact. energy: 2.145 local terms energy: -106.066837 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -13.533 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: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -148.319200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.319200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.319200 (E_RNA) where: Base-Base interactions energy: -59.264 where: short stacking energy: -46.014 Base-Backbone interact. energy: -0.663 local terms energy: -88.392874 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: 0.821 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: 3 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -159.728481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.728481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.728481 (E_RNA) where: Base-Base interactions energy: -64.879 where: short stacking energy: -43.108 Base-Backbone interact. energy: -0.651 local terms energy: -94.198808 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -15.874 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -123.137291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.137291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.137291 (E_RNA) where: Base-Base interactions energy: -47.669 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.335 local terms energy: -76.027560 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: 4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -475.508851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.508851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.508851 (E_RNA) where: Base-Base interactions energy: -314.930 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.233 local terms energy: -160.345561 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -387.847698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.847698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.847698 (E_RNA) where: Base-Base interactions energy: -246.742 where: short stacking energy: -112.470 Base-Backbone interact. energy: -1.107 local terms energy: -139.998297 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.492 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: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -372.753792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.753792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.753792 (E_RNA) where: Base-Base interactions energy: -245.330 where: short stacking energy: -110.240 Base-Backbone interact. energy: -0.237 local terms energy: -127.508052 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -261.617291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.617291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.617291 (E_RNA) where: Base-Base interactions energy: -164.309 where: short stacking energy: -70.889 Base-Backbone interact. energy: 1.438 local terms energy: -98.745772 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: 3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -215.319060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.319060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.319060 (E_RNA) where: Base-Base interactions energy: -104.449 where: short stacking energy: -50.562 Base-Backbone interact. energy: -0.473 local terms energy: -110.396884 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -8.879 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -164.364474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.364474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.364474 (E_RNA) where: Base-Base interactions energy: -67.567 where: short stacking energy: -50.682 Base-Backbone interact. energy: -0.652 local terms energy: -96.145559 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: 3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -145.232558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.232558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.232558 (E_RNA) where: Base-Base interactions energy: -42.726 where: short stacking energy: -28.611 Base-Backbone interact. energy: -0.492 local terms energy: -102.014224 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: 3.586 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -115.458884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.458884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.458884 (E_RNA) where: Base-Base interactions energy: -43.892 where: short stacking energy: -26.446 Base-Backbone interact. energy: 0.758 local terms energy: -72.325697 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: 6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -466.488552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.488552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.488552 (E_RNA) where: Base-Base interactions energy: -313.130 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.386 local terms energy: -152.972363 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -377.464209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.464209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.464209 (E_RNA) where: Base-Base interactions energy: -252.692 where: short stacking energy: -110.140 Base-Backbone interact. energy: -1.260 local terms energy: -123.512485 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -362.966232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.966232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.966232 (E_RNA) where: Base-Base interactions energy: -230.223 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.523 local terms energy: -132.220271 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -24.315 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: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -258.085260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.085260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.085260 (E_RNA) where: Base-Base interactions energy: -150.793 where: short stacking energy: -66.213 Base-Backbone interact. energy: -1.240 local terms energy: -106.052296 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -16.443 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: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -213.594501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.594501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.594501 (E_RNA) where: Base-Base interactions energy: -115.552 where: short stacking energy: -56.433 Base-Backbone interact. energy: 0.239 local terms energy: -98.281929 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -124.051942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.051942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.051942 (E_RNA) where: Base-Base interactions energy: -39.014 where: short stacking energy: -27.240 Base-Backbone interact. energy: 3.000 local terms energy: -88.037993 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: 4.613 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: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -129.767054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.767054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.767054 (E_RNA) where: Base-Base interactions energy: -42.960 where: short stacking energy: -37.409 Base-Backbone interact. energy: -0.091 local terms energy: -86.716451 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -120.549068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.549068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.549068 (E_RNA) where: Base-Base interactions energy: -40.612 where: short stacking energy: -27.170 Base-Backbone interact. energy: 1.218 local terms energy: -81.732152 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: 10.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -458.960278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.960278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.960278 (E_RNA) where: Base-Base interactions energy: -300.840 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.385 local terms energy: -157.735114 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -374.443850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.443850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.443850 (E_RNA) where: Base-Base interactions energy: -233.534 where: short stacking energy: -111.261 Base-Backbone interact. energy: -0.351 local terms energy: -140.559141 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -31.072 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: 214 Temperature: 1.028571 Total energy: -351.040215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.040215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.040215 (E_RNA) where: Base-Base interactions energy: -227.400 where: short stacking energy: -102.793 Base-Backbone interact. energy: -0.308 local terms energy: -123.332196 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -266.738431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.738431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.738431 (E_RNA) where: Base-Base interactions energy: -162.526 where: short stacking energy: -73.125 Base-Backbone interact. energy: -0.692 local terms energy: -103.604102 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -215.465450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.465450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.465450 (E_RNA) where: Base-Base interactions energy: -115.897 where: short stacking energy: -55.473 Base-Backbone interact. energy: -0.827 local terms energy: -98.741907 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -131.100642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.100642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.100642 (E_RNA) where: Base-Base interactions energy: -49.703 where: short stacking energy: -36.434 Base-Backbone interact. energy: 0.776 local terms energy: -82.174055 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: 3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -124.813187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.813187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.813187 (E_RNA) where: Base-Base interactions energy: -35.430 where: short stacking energy: -26.363 Base-Backbone interact. energy: -0.604 local terms energy: -88.779469 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: 6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -124.998193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.998193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.998193 (E_RNA) where: Base-Base interactions energy: -36.323 where: short stacking energy: -27.107 Base-Backbone interact. energy: 0.948 local terms energy: -89.623901 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: 3.283 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -462.693003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.693003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.693003 (E_RNA) where: Base-Base interactions energy: -300.679 where: short stacking energy: -137.172 Base-Backbone interact. energy: -0.396 local terms energy: -161.618811 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -388.053038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.053038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.053038 (E_RNA) where: Base-Base interactions energy: -254.540 where: short stacking energy: -109.925 Base-Backbone interact. energy: -0.390 local terms energy: -133.123429 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -378.827277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.827277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.827277 (E_RNA) where: Base-Base interactions energy: -248.161 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.236 local terms energy: -130.429995 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -265.076883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.076883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.076883 (E_RNA) where: Base-Base interactions energy: -154.111 where: short stacking energy: -71.204 Base-Backbone interact. energy: 1.485 local terms energy: -112.450748 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -6.829 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: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -222.960117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.960117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.960117 (E_RNA) where: Base-Base interactions energy: -128.216 where: short stacking energy: -67.006 Base-Backbone interact. energy: 0.227 local terms energy: -94.971812 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -130.167162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.167162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.167162 (E_RNA) where: Base-Base interactions energy: -40.070 where: short stacking energy: -32.127 Base-Backbone interact. energy: 0.553 local terms energy: -91.281444 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: 2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -133.765601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.765601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.765601 (E_RNA) where: Base-Base interactions energy: -49.606 where: short stacking energy: -45.249 Base-Backbone interact. energy: 1.443 local terms energy: -85.601818 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -121.443421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.443421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.443421 (E_RNA) where: Base-Base interactions energy: -41.663 where: short stacking energy: -34.824 Base-Backbone interact. energy: -0.063 local terms energy: -79.717481 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: 7.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -453.681318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.681318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.681318 (E_RNA) where: Base-Base interactions energy: -309.794 where: short stacking energy: -143.964 Base-Backbone interact. energy: -0.150 local terms energy: -143.737090 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -388.748897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.748897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.748897 (E_RNA) where: Base-Base interactions energy: -255.633 where: short stacking energy: -115.799 Base-Backbone interact. energy: -1.286 local terms energy: -131.829877 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -375.312146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.312146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.312146 (E_RNA) where: Base-Base interactions energy: -235.428 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.775 local terms energy: -139.109993 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -33.343 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -267.090855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.090855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.090855 (E_RNA) where: Base-Base interactions energy: -166.185 where: short stacking energy: -67.735 Base-Backbone interact. energy: -0.961 local terms energy: -99.945639 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -8.513 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: 4 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -233.517194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.517194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.517194 (E_RNA) where: Base-Base interactions energy: -124.477 where: short stacking energy: -64.803 Base-Backbone interact. energy: -0.252 local terms energy: -108.788397 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -162.901542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.901542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.901542 (E_RNA) where: Base-Base interactions energy: -58.101 where: short stacking energy: -50.333 Base-Backbone interact. energy: -0.355 local terms energy: -105.195064 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -129.345324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.345324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.345324 (E_RNA) where: Base-Base interactions energy: -47.614 where: short stacking energy: -38.736 Base-Backbone interact. energy: -0.163 local terms energy: -81.568376 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -7.715 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: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -130.812220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.812220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.812220 (E_RNA) where: Base-Base interactions energy: -51.614 where: short stacking energy: -33.169 Base-Backbone interact. energy: 0.861 local terms energy: -80.058896 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -463.646274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.646274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.646274 (E_RNA) where: Base-Base interactions energy: -315.031 where: short stacking energy: -140.684 Base-Backbone interact. energy: -0.323 local terms energy: -148.291555 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -374.268827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.268827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.268827 (E_RNA) where: Base-Base interactions energy: -231.251 where: short stacking energy: -117.852 Base-Backbone interact. energy: -1.856 local terms energy: -141.161166 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -371.607256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.607256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.607256 (E_RNA) where: Base-Base interactions energy: -251.152 where: short stacking energy: -101.822 Base-Backbone interact. energy: -0.840 local terms energy: -119.615236 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -240.549949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.549949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.549949 (E_RNA) where: Base-Base interactions energy: -122.334 where: short stacking energy: -68.389 Base-Backbone interact. energy: -0.564 local terms energy: -117.652021 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -257.484086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.484086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.484086 (E_RNA) where: Base-Base interactions energy: -146.411 where: short stacking energy: -75.585 Base-Backbone interact. energy: -0.663 local terms energy: -110.410016 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -166.564723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.564723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.564723 (E_RNA) where: Base-Base interactions energy: -56.684 where: short stacking energy: -46.730 Base-Backbone interact. energy: -0.034 local terms energy: -110.857311 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -119.490089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.490089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.490089 (E_RNA) where: Base-Base interactions energy: -31.051 where: short stacking energy: -27.531 Base-Backbone interact. energy: -0.977 local terms energy: -87.590904 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: 7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -121.020424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.020424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.020424 (E_RNA) where: Base-Base interactions energy: -37.945 where: short stacking energy: -30.770 Base-Backbone interact. energy: -0.522 local terms energy: -82.553260 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: 2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -464.355520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.355520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.355520 (E_RNA) where: Base-Base interactions energy: -312.127 where: short stacking energy: -143.988 Base-Backbone interact. energy: -0.194 local terms energy: -152.033866 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -380.369296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.369296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.369296 (E_RNA) where: Base-Base interactions energy: -227.290 where: short stacking energy: -115.454 Base-Backbone interact. energy: -0.910 local terms energy: -152.169540 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -35.069 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: 218 Temperature: 1.028571 Total energy: -373.562489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.562489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.562489 (E_RNA) where: Base-Base interactions energy: -254.312 where: short stacking energy: -101.717 Base-Backbone interact. energy: -1.215 local terms energy: -118.035580 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -261.462070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.462070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.462070 (E_RNA) where: Base-Base interactions energy: -151.893 where: short stacking energy: -69.689 Base-Backbone interact. energy: -1.035 local terms energy: -108.533538 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -13.386 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: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -265.414104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.414104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.414104 (E_RNA) where: Base-Base interactions energy: -155.216 where: short stacking energy: -80.412 Base-Backbone interact. energy: -0.319 local terms energy: -109.879432 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -140.356830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.356830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.356830 (E_RNA) where: Base-Base interactions energy: -40.501 where: short stacking energy: -38.516 Base-Backbone interact. energy: -0.819 local terms energy: -99.037748 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -6.956 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: 5 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -131.961814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.961814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.961814 (E_RNA) where: Base-Base interactions energy: -48.480 where: short stacking energy: -43.155 Base-Backbone interact. energy: -1.644 local terms energy: -81.837720 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: 6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -111.251056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.251056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.251056 (E_RNA) where: Base-Base interactions energy: -35.496 where: short stacking energy: -31.544 Base-Backbone interact. energy: -1.206 local terms energy: -74.549403 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: 14.936 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: 219 Temperature: 0.900000 Total energy: -454.160358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.160358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.160358 (E_RNA) where: Base-Base interactions energy: -300.156 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.193 local terms energy: -153.811625 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -36.971 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: 1 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -377.780888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.780888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.780888 (E_RNA) where: Base-Base interactions energy: -255.632 where: short stacking energy: -105.320 Base-Backbone interact. energy: -1.295 local terms energy: -120.853929 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -20.298 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: 219 Temperature: 1.028571 Total energy: -396.321693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.321693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.321693 (E_RNA) where: Base-Base interactions energy: -260.882 where: short stacking energy: -121.986 Base-Backbone interact. energy: -0.026 local terms energy: -135.413302 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -265.575776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.575776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.575776 (E_RNA) where: Base-Base interactions energy: -149.096 where: short stacking energy: -75.846 Base-Backbone interact. energy: -1.565 local terms energy: -114.914897 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -244.289750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.289750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.289750 (E_RNA) where: Base-Base interactions energy: -147.260 where: short stacking energy: -83.384 Base-Backbone interact. energy: -0.151 local terms energy: -96.878755 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -10.961 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: 5 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -128.383673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.383673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.383673 (E_RNA) where: Base-Base interactions energy: -32.487 where: short stacking energy: -27.665 Base-Backbone interact. energy: -0.294 local terms energy: -95.602590 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -12.756 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -137.827777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.827777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.827777 (E_RNA) where: Base-Base interactions energy: -49.924 where: short stacking energy: -42.218 Base-Backbone interact. energy: 1.127 local terms energy: -89.622067 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -112.497273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.497273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.497273 (E_RNA) where: Base-Base interactions energy: -38.830 where: short stacking energy: -33.412 Base-Backbone interact. energy: 4.554 local terms energy: -78.221496 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: 7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -466.575724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.575724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.575724 (E_RNA) where: Base-Base interactions energy: -314.030 where: short stacking energy: -136.264 Base-Backbone interact. energy: 0.440 local terms energy: -152.984947 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -370.761725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.761725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.761725 (E_RNA) where: Base-Base interactions energy: -232.446 where: short stacking energy: -95.668 Base-Backbone interact. energy: -1.946 local terms energy: -136.369563 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -383.613544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.613544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.613544 (E_RNA) where: Base-Base interactions energy: -242.731 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.378 local terms energy: -140.504877 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -231.285451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.285451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.285451 (E_RNA) where: Base-Base interactions energy: -131.585 where: short stacking energy: -58.277 Base-Backbone interact. energy: -0.771 local terms energy: -98.929512 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -270.342779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.342779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.342779 (E_RNA) where: Base-Base interactions energy: -155.815 where: short stacking energy: -79.055 Base-Backbone interact. energy: 0.871 local terms energy: -116.065115 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -156.227959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.227959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.227959 (E_RNA) where: Base-Base interactions energy: -69.265 where: short stacking energy: -54.666 Base-Backbone interact. energy: -0.953 local terms energy: -86.010171 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -10.928 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -129.524338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.524338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.524338 (E_RNA) where: Base-Base interactions energy: -44.652 where: short stacking energy: -37.459 Base-Backbone interact. energy: -0.719 local terms energy: -84.153786 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -114.170797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.170797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.170797 (E_RNA) where: Base-Base interactions energy: -34.111 where: short stacking energy: -23.036 Base-Backbone interact. energy: -1.039 local terms energy: -79.020867 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: 12.446 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -465.906539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.906539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.906539 (E_RNA) where: Base-Base interactions energy: -317.047 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.203 local terms energy: -148.657138 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -397.158726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.158726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.158726 (E_RNA) where: Base-Base interactions energy: -244.177 where: short stacking energy: -116.132 Base-Backbone interact. energy: -0.472 local terms energy: -152.509926 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -34.055 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: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -366.263569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.263569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.263569 (E_RNA) where: Base-Base interactions energy: -241.304 where: short stacking energy: -91.743 Base-Backbone interact. energy: -1.710 local terms energy: -123.249617 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -23.894 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: 6 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -247.787406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.787406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.787406 (E_RNA) where: Base-Base interactions energy: -157.038 where: short stacking energy: -59.007 Base-Backbone interact. energy: -0.791 local terms energy: -89.957785 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -233.669718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.669718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.669718 (E_RNA) where: Base-Base interactions energy: -137.259 where: short stacking energy: -79.104 Base-Backbone interact. energy: 0.055 local terms energy: -96.466195 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -11.120 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: 3 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -137.817464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.817464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.817464 (E_RNA) where: Base-Base interactions energy: -45.719 where: short stacking energy: -40.270 Base-Backbone interact. energy: -0.579 local terms energy: -91.518827 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -13.700 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -120.510802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.510802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.510802 (E_RNA) where: Base-Base interactions energy: -26.725 where: short stacking energy: -21.591 Base-Backbone interact. energy: -0.784 local terms energy: -93.041056 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: 9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -99.831610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.831610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.831610 (E_RNA) where: Base-Base interactions energy: -27.138 where: short stacking energy: -23.489 Base-Backbone interact. energy: -0.327 local terms energy: -72.419106 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: 11.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -460.551083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.551083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.551083 (E_RNA) where: Base-Base interactions energy: -301.262 where: short stacking energy: -129.228 Base-Backbone interact. energy: -0.403 local terms energy: -158.885520 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -20.195 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -380.483981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.483981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.483981 (E_RNA) where: Base-Base interactions energy: -241.614 where: short stacking energy: -115.270 Base-Backbone interact. energy: -1.258 local terms energy: -137.611963 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -375.225111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.225111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.225111 (E_RNA) where: Base-Base interactions energy: -252.723 where: short stacking energy: -99.151 Base-Backbone interact. energy: -0.533 local terms energy: -121.968469 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -256.759640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.759640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.759640 (E_RNA) where: Base-Base interactions energy: -158.525 where: short stacking energy: -57.141 Base-Backbone interact. energy: 0.096 local terms energy: -98.330712 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -261.605677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.605677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.605677 (E_RNA) where: Base-Base interactions energy: -136.421 where: short stacking energy: -71.684 Base-Backbone interact. energy: -0.445 local terms energy: -124.738936 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -148.937020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.937020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.937020 (E_RNA) where: Base-Base interactions energy: -54.208 where: short stacking energy: -41.564 Base-Backbone interact. energy: -0.524 local terms energy: -94.204486 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -147.540018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.540018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.540018 (E_RNA) where: Base-Base interactions energy: -63.588 where: short stacking energy: -44.514 Base-Backbone interact. energy: -1.374 local terms energy: -82.578480 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: 3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -131.482616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.482616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.482616 (E_RNA) where: Base-Base interactions energy: -40.260 where: short stacking energy: -38.945 Base-Backbone interact. energy: -1.545 local terms energy: -90.206035 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: 1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -458.096257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.096257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.096257 (E_RNA) where: Base-Base interactions energy: -313.093 where: short stacking energy: -134.722 Base-Backbone interact. energy: -0.419 local terms energy: -144.584182 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -397.760936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.760936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.760936 (E_RNA) where: Base-Base interactions energy: -260.941 where: short stacking energy: -105.012 Base-Backbone interact. energy: -0.840 local terms energy: -135.979198 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -371.671790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.671790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.671790 (E_RNA) where: Base-Base interactions energy: -232.096 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.299 local terms energy: -139.276819 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -267.952154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.952154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.952154 (E_RNA) where: Base-Base interactions energy: -152.305 where: short stacking energy: -87.231 Base-Backbone interact. energy: 0.143 local terms energy: -115.789333 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -263.689082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.689082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.689082 (E_RNA) where: Base-Base interactions energy: -146.212 where: short stacking energy: -63.174 Base-Backbone interact. energy: -1.319 local terms energy: -116.158115 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -135.514004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.514004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.514004 (E_RNA) where: Base-Base interactions energy: -41.431 where: short stacking energy: -35.050 Base-Backbone interact. energy: 0.336 local terms energy: -94.419228 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: 1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -143.636579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.636579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.636579 (E_RNA) where: Base-Base interactions energy: -44.442 where: short stacking energy: -43.437 Base-Backbone interact. energy: -0.205 local terms energy: -99.725643 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -112.280012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.280012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.280012 (E_RNA) where: Base-Base interactions energy: -36.572 where: short stacking energy: -34.064 Base-Backbone interact. energy: 0.900 local terms energy: -78.475004 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: 7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -457.009076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.009076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.009076 (E_RNA) where: Base-Base interactions energy: -305.834 where: short stacking energy: -139.733 Base-Backbone interact. energy: -0.142 local terms energy: -151.033576 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -420.428461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.428461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.428461 (E_RNA) where: Base-Base interactions energy: -280.801 where: short stacking energy: -128.692 Base-Backbone interact. energy: 0.173 local terms energy: -139.800936 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -369.971410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.971410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.971410 (E_RNA) where: Base-Base interactions energy: -232.829 where: short stacking energy: -117.353 Base-Backbone interact. energy: -0.544 local terms energy: -136.598771 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -37.515 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: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -263.434137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.434137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.434137 (E_RNA) where: Base-Base interactions energy: -143.562 where: short stacking energy: -73.475 Base-Backbone interact. energy: -0.903 local terms energy: -118.968676 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -252.691832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.691832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.691832 (E_RNA) where: Base-Base interactions energy: -166.679 where: short stacking energy: -68.973 Base-Backbone interact. energy: -0.929 local terms energy: -85.083840 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -126.934841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.934841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.934841 (E_RNA) where: Base-Base interactions energy: -32.419 where: short stacking energy: -33.597 Base-Backbone interact. energy: -1.290 local terms energy: -93.225974 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: 13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -144.803689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.803689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.803689 (E_RNA) where: Base-Base interactions energy: -56.351 where: short stacking energy: -56.351 Base-Backbone interact. energy: 0.909 local terms energy: -89.466958 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -117.023747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.023747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.023747 (E_RNA) where: Base-Base interactions energy: -37.807 where: short stacking energy: -23.601 Base-Backbone interact. energy: -0.217 local terms energy: -78.999486 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: 4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -456.754943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.754943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.754943 (E_RNA) where: Base-Base interactions energy: -307.235 where: short stacking energy: -137.147 Base-Backbone interact. energy: -0.625 local terms energy: -148.895255 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -407.523723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.523723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.523723 (E_RNA) where: Base-Base interactions energy: -265.027 where: short stacking energy: -120.439 Base-Backbone interact. energy: -1.809 local terms energy: -140.687765 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -368.989968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.989968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.989968 (E_RNA) where: Base-Base interactions energy: -231.138 where: short stacking energy: -114.649 Base-Backbone interact. energy: -0.117 local terms energy: -137.735248 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -269.973058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.973058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.973058 (E_RNA) where: Base-Base interactions energy: -147.047 where: short stacking energy: -80.706 Base-Backbone interact. energy: -0.392 local terms energy: -122.533949 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -238.033490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.033490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.033490 (E_RNA) where: Base-Base interactions energy: -133.467 where: short stacking energy: -60.524 Base-Backbone interact. energy: -1.974 local terms energy: -102.592634 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -123.964501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.964501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.964501 (E_RNA) where: Base-Base interactions energy: -34.161 where: short stacking energy: -27.170 Base-Backbone interact. energy: 0.214 local terms energy: -90.017779 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: 5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -157.457653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.457653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.457653 (E_RNA) where: Base-Base interactions energy: -66.829 where: short stacking energy: -51.524 Base-Backbone interact. energy: -0.008 local terms energy: -90.621353 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -109.231236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.231236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.231236 (E_RNA) where: Base-Base interactions energy: -48.832 where: short stacking energy: -48.932 Base-Backbone interact. energy: 0.186 local terms energy: -60.585808 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: 10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -473.676890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.676890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.676890 (E_RNA) where: Base-Base interactions energy: -318.539 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.088 local terms energy: -155.049670 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -38.769 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: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -435.605342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.605342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.605342 (E_RNA) where: Base-Base interactions energy: -292.057 where: short stacking energy: -134.361 Base-Backbone interact. energy: -0.158 local terms energy: -143.390220 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -21.447 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -387.142692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.142692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.142692 (E_RNA) where: Base-Base interactions energy: -243.135 where: short stacking energy: -125.241 Base-Backbone interact. energy: -1.477 local terms energy: -142.530362 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -238.626201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.626201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.626201 (E_RNA) where: Base-Base interactions energy: -125.404 where: short stacking energy: -63.635 Base-Backbone interact. energy: -1.306 local terms energy: -111.916173 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -10.399 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: 6 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -231.405581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.405581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.405581 (E_RNA) where: Base-Base interactions energy: -122.252 where: short stacking energy: -65.606 Base-Backbone interact. energy: -0.573 local terms energy: -108.580357 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -124.926475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.926475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.926475 (E_RNA) where: Base-Base interactions energy: -34.963 where: short stacking energy: -27.176 Base-Backbone interact. energy: -0.460 local terms energy: -89.503206 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: 1.228 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: 3 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -129.908024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.908024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.908024 (E_RNA) where: Base-Base interactions energy: -35.581 where: short stacking energy: -34.803 Base-Backbone interact. energy: -0.227 local terms energy: -94.100400 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: 2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -116.805455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.805455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.805455 (E_RNA) where: Base-Base interactions energy: -47.169 where: short stacking energy: -48.104 Base-Backbone interact. energy: 1.048 local terms energy: -72.163434 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -17.468 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: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -471.634219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.634219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.634219 (E_RNA) where: Base-Base interactions energy: -307.941 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.334 local terms energy: -163.358825 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -39.593 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: 1 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -420.064128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.064128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.064128 (E_RNA) where: Base-Base interactions energy: -286.075 where: short stacking energy: -137.720 Base-Backbone interact. energy: 0.106 local terms energy: -134.095263 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -33.208 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: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -380.590753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.590753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.590753 (E_RNA) where: Base-Base interactions energy: -239.345 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.825 local terms energy: -140.420831 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -20.327 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: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -262.947804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.947804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.947804 (E_RNA) where: Base-Base interactions energy: -154.557 where: short stacking energy: -74.329 Base-Backbone interact. energy: 0.264 local terms energy: -108.655780 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -15.130 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: 6 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -261.570046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.570046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.570046 (E_RNA) where: Base-Base interactions energy: -155.527 where: short stacking energy: -80.783 Base-Backbone interact. energy: 0.656 local terms energy: -107.089590 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -172.304783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.304783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.304783 (E_RNA) where: Base-Base interactions energy: -75.956 where: short stacking energy: -47.540 Base-Backbone interact. energy: 1.017 local terms energy: -97.365886 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: 0.006 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: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -139.260029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.260029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.260029 (E_RNA) where: Base-Base interactions energy: -57.344 where: short stacking energy: -40.182 Base-Backbone interact. energy: -0.458 local terms energy: -81.458523 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -122.211835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.211835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.211835 (E_RNA) where: Base-Base interactions energy: -51.681 where: short stacking energy: -34.374 Base-Backbone interact. energy: -0.864 local terms energy: -69.666818 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: 8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -466.723858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.723858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.723858 (E_RNA) where: Base-Base interactions energy: -311.145 where: short stacking energy: -135.036 Base-Backbone interact. energy: -0.376 local terms energy: -155.202511 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -415.051728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.051728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.051728 (E_RNA) where: Base-Base interactions energy: -273.572 where: short stacking energy: -128.769 Base-Backbone interact. energy: 0.344 local terms energy: -141.823979 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -382.453242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.453242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.453242 (E_RNA) where: Base-Base interactions energy: -241.173 where: short stacking energy: -114.726 Base-Backbone interact. energy: -0.094 local terms energy: -141.187048 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -30.232 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -277.074100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.074100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.074100 (E_RNA) where: Base-Base interactions energy: -172.122 where: short stacking energy: -86.943 Base-Backbone interact. energy: -0.025 local terms energy: -104.927069 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -265.959779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.959779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.959779 (E_RNA) where: Base-Base interactions energy: -168.535 where: short stacking energy: -67.619 Base-Backbone interact. energy: -0.816 local terms energy: -99.192134 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -180.287214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.287214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.287214 (E_RNA) where: Base-Base interactions energy: -80.088 where: short stacking energy: -57.893 Base-Backbone interact. energy: -0.314 local terms energy: -99.884953 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -140.410271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.410271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.410271 (E_RNA) where: Base-Base interactions energy: -42.068 where: short stacking energy: -37.828 Base-Backbone interact. energy: -0.574 local terms energy: -97.769163 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -115.899991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.899991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.899991 (E_RNA) where: Base-Base interactions energy: -42.304 where: short stacking energy: -36.764 Base-Backbone interact. energy: 0.053 local terms energy: -73.648941 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: 5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -458.355060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.355060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.355060 (E_RNA) where: Base-Base interactions energy: -303.175 where: short stacking energy: -138.612 Base-Backbone interact. energy: 1.230 local terms energy: -156.410188 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -416.252882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.252882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.252882 (E_RNA) where: Base-Base interactions energy: -285.829 where: short stacking energy: -115.762 Base-Backbone interact. energy: -0.438 local terms energy: -129.985666 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -383.165108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.165108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.165108 (E_RNA) where: Base-Base interactions energy: -243.413 where: short stacking energy: -117.771 Base-Backbone interact. energy: -0.409 local terms energy: -139.343436 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -301.769953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.769953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.769953 (E_RNA) where: Base-Base interactions energy: -176.768 where: short stacking energy: -79.101 Base-Backbone interact. energy: 0.073 local terms energy: -125.075304 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -268.706146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.706146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.706146 (E_RNA) where: Base-Base interactions energy: -142.352 where: short stacking energy: -71.549 Base-Backbone interact. energy: -1.539 local terms energy: -127.087484 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -169.535224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.535224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.535224 (E_RNA) where: Base-Base interactions energy: -61.264 where: short stacking energy: -45.899 Base-Backbone interact. energy: -0.623 local terms energy: -107.648565 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -131.126113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.126113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.126113 (E_RNA) where: Base-Base interactions energy: -44.199 where: short stacking energy: -31.184 Base-Backbone interact. energy: -0.731 local terms energy: -86.196444 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -108.869166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.869166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.869166 (E_RNA) where: Base-Base interactions energy: -36.149 where: short stacking energy: -27.473 Base-Backbone interact. energy: 1.713 local terms energy: -74.938487 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -0.707 tors. eta vs tors. theta energy: 5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -468.894116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.894116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.894116 (E_RNA) where: Base-Base interactions energy: -316.025 where: short stacking energy: -144.384 Base-Backbone interact. energy: 0.673 local terms energy: -153.541655 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -40.719 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: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -426.734089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.734089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.734089 (E_RNA) where: Base-Base interactions energy: -287.708 where: short stacking energy: -127.165 Base-Backbone interact. energy: -0.600 local terms energy: -138.425612 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -32.629 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: 2 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -391.031183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.031183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.031183 (E_RNA) where: Base-Base interactions energy: -253.228 where: short stacking energy: -129.040 Base-Backbone interact. energy: -0.060 local terms energy: -140.238868 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -328.388609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.388609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.388609 (E_RNA) where: Base-Base interactions energy: -202.407 where: short stacking energy: -103.932 Base-Backbone interact. energy: -0.075 local terms energy: -125.906895 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -246.553312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.553312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.553312 (E_RNA) where: Base-Base interactions energy: -139.750 where: short stacking energy: -74.418 Base-Backbone interact. energy: -0.151 local terms energy: -106.653094 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -146.590411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.590411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.590411 (E_RNA) where: Base-Base interactions energy: -62.486 where: short stacking energy: -42.650 Base-Backbone interact. energy: 0.878 local terms energy: -84.982011 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -121.285522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.285522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.285522 (E_RNA) where: Base-Base interactions energy: -40.253 where: short stacking energy: -41.153 Base-Backbone interact. energy: -0.796 local terms energy: -80.236829 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: 4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -140.136364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.136364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.136364 (E_RNA) where: Base-Base interactions energy: -60.159 where: short stacking energy: -41.539 Base-Backbone interact. energy: -0.103 local terms energy: -79.874549 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -472.156960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.156960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.156960 (E_RNA) where: Base-Base interactions energy: -316.007 where: short stacking energy: -139.219 Base-Backbone interact. energy: -0.367 local terms energy: -155.783379 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -41.891 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: 1 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -427.105642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.105642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.105642 (E_RNA) where: Base-Base interactions energy: -294.807 where: short stacking energy: -126.141 Base-Backbone interact. energy: 2.295 local terms energy: -134.593580 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -401.876965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.876965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.876965 (E_RNA) where: Base-Base interactions energy: -247.140 where: short stacking energy: -116.974 Base-Backbone interact. energy: -0.194 local terms energy: -154.852278 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -301.819976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.819976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.819976 (E_RNA) where: Base-Base interactions energy: -183.901 where: short stacking energy: -76.455 Base-Backbone interact. energy: 0.964 local terms energy: -118.883056 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -273.510486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.510486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.510486 (E_RNA) where: Base-Base interactions energy: -163.731 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.405 local terms energy: -110.005565 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -156.671383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.671383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.671383 (E_RNA) where: Base-Base interactions energy: -68.919 where: short stacking energy: -49.274 Base-Backbone interact. energy: 0.101 local terms energy: -87.853468 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -111.045803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.045803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.045803 (E_RNA) where: Base-Base interactions energy: -44.549 where: short stacking energy: -38.014 Base-Backbone interact. energy: -0.460 local terms energy: -66.036765 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: 6.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -130.293423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.293423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.293423 (E_RNA) where: Base-Base interactions energy: -51.049 where: short stacking energy: -42.477 Base-Backbone interact. energy: 0.937 local terms energy: -80.181451 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -3.860 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: 232 Temperature: 0.900000 Total energy: -469.144609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.144609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.144609 (E_RNA) where: Base-Base interactions energy: -318.927 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.409 local terms energy: -149.808626 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -417.981272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.981272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.981272 (E_RNA) where: Base-Base interactions energy: -274.708 where: short stacking energy: -118.498 Base-Backbone interact. energy: -0.444 local terms energy: -142.829968 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -376.995692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.995692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.995692 (E_RNA) where: Base-Base interactions energy: -236.213 where: short stacking energy: -112.596 Base-Backbone interact. energy: 1.053 local terms energy: -143.794172 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -318.031911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.031911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.031911 (E_RNA) where: Base-Base interactions energy: -194.274 where: short stacking energy: -90.785 Base-Backbone interact. energy: -0.570 local terms energy: -123.187784 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -235.702281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.702281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.702281 (E_RNA) where: Base-Base interactions energy: -139.495 where: short stacking energy: -67.324 Base-Backbone interact. energy: -0.521 local terms energy: -95.685537 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -8.152 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: 232 Temperature: 1.221429 Total energy: -158.865892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.865892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.865892 (E_RNA) where: Base-Base interactions energy: -60.702 where: short stacking energy: -59.291 Base-Backbone interact. energy: -0.888 local terms energy: -97.276075 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -8.304 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: 3 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -120.641261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.641261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.641261 (E_RNA) where: Base-Base interactions energy: -33.961 where: short stacking energy: -30.377 Base-Backbone interact. energy: 0.821 local terms energy: -87.500935 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: 5.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -127.023119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.023119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.023119 (E_RNA) where: Base-Base interactions energy: -42.851 where: short stacking energy: -30.420 Base-Backbone interact. energy: -0.661 local terms energy: -83.510789 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: 11.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -452.349644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.349644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.349644 (E_RNA) where: Base-Base interactions energy: -304.827 where: short stacking energy: -122.568 Base-Backbone interact. energy: -0.146 local terms energy: -147.491972 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -425.462561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.462561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.462561 (E_RNA) where: Base-Base interactions energy: -293.112 where: short stacking energy: -124.695 Base-Backbone interact. energy: 0.414 local terms energy: -132.764887 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -32.834 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: 2 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -380.123633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.123633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.123633 (E_RNA) where: Base-Base interactions energy: -246.440 where: short stacking energy: -113.327 Base-Backbone interact. energy: -0.356 local terms energy: -135.412867 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -316.095985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.095985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.095985 (E_RNA) where: Base-Base interactions energy: -200.058 where: short stacking energy: -82.567 Base-Backbone interact. energy: -0.752 local terms energy: -115.285365 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -15.117 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -255.704592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.704592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.704592 (E_RNA) where: Base-Base interactions energy: -157.997 where: short stacking energy: -67.163 Base-Backbone interact. energy: -1.559 local terms energy: -96.149216 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -150.579884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.579884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.579884 (E_RNA) where: Base-Base interactions energy: -57.135 where: short stacking energy: -44.638 Base-Backbone interact. energy: 0.461 local terms energy: -93.905862 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -3.993 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: 3 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -133.069748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.069748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.069748 (E_RNA) where: Base-Base interactions energy: -42.491 where: short stacking energy: -33.685 Base-Backbone interact. energy: -0.966 local terms energy: -89.612528 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: 7.366 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: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -113.837664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.837664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.837664 (E_RNA) where: Base-Base interactions energy: -36.142 where: short stacking energy: -27.025 Base-Backbone interact. energy: -1.088 local terms energy: -76.607913 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: 4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -479.713682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.713682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.713682 (E_RNA) where: Base-Base interactions energy: -319.180 where: short stacking energy: -141.600 Base-Backbone interact. energy: -0.053 local terms energy: -160.479846 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -41.173 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: 234 Temperature: 0.964286 Total energy: -431.994671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.994671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.994671 (E_RNA) where: Base-Base interactions energy: -287.252 where: short stacking energy: -127.868 Base-Backbone interact. energy: -0.627 local terms energy: -144.115129 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -373.728424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.728424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.728424 (E_RNA) where: Base-Base interactions energy: -235.116 where: short stacking energy: -113.734 Base-Backbone interact. energy: -1.516 local terms energy: -137.095817 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -301.010088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.010088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.010088 (E_RNA) where: Base-Base interactions energy: -190.899 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.270 local terms energy: -114.810030 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.968 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -243.544677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.544677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.544677 (E_RNA) where: Base-Base interactions energy: -134.271 where: short stacking energy: -71.255 Base-Backbone interact. energy: -0.046 local terms energy: -109.227851 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -4.533 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: 5 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -147.349573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.349573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.349573 (E_RNA) where: Base-Base interactions energy: -41.091 where: short stacking energy: -39.662 Base-Backbone interact. energy: -0.346 local terms energy: -106.383490 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -137.792556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.792556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.792556 (E_RNA) where: Base-Base interactions energy: -49.275 where: short stacking energy: -33.603 Base-Backbone interact. energy: 0.106 local terms energy: -88.623511 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: 2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -108.694608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.694608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.694608 (E_RNA) where: Base-Base interactions energy: -24.401 where: short stacking energy: -23.215 Base-Backbone interact. energy: -0.510 local terms energy: -87.348074 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: 7.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -459.377925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.377925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.377925 (E_RNA) where: Base-Base interactions energy: -301.105 where: short stacking energy: -129.272 Base-Backbone interact. energy: -0.037 local terms energy: -158.534973 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -385.415672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.415672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.415672 (E_RNA) where: Base-Base interactions energy: -250.307 where: short stacking energy: -116.611 Base-Backbone interact. energy: -0.602 local terms energy: -134.505974 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -420.752215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.752215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.752215 (E_RNA) where: Base-Base interactions energy: -281.148 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.583 local terms energy: -139.021755 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -296.936845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.936845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.936845 (E_RNA) where: Base-Base interactions energy: -176.690 where: short stacking energy: -82.383 Base-Backbone interact. energy: 0.036 local terms energy: -120.881965 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -256.906934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.906934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.906934 (E_RNA) where: Base-Base interactions energy: -151.544 where: short stacking energy: -76.140 Base-Backbone interact. energy: 0.257 local terms energy: -105.876664 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -169.789434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.789434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.789434 (E_RNA) where: Base-Base interactions energy: -66.468 where: short stacking energy: -58.834 Base-Backbone interact. energy: -0.298 local terms energy: -103.023486 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -8.017 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: 7 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -130.157926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.157926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.157926 (E_RNA) where: Base-Base interactions energy: -54.993 where: short stacking energy: -49.053 Base-Backbone interact. energy: -0.828 local terms energy: -74.336649 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: 6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -130.221043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.221043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.221043 (E_RNA) where: Base-Base interactions energy: -43.065 where: short stacking energy: -26.667 Base-Backbone interact. energy: -0.961 local terms energy: -86.195014 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: 4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -474.007259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.007259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.007259 (E_RNA) where: Base-Base interactions energy: -313.039 where: short stacking energy: -138.991 Base-Backbone interact. energy: -0.622 local terms energy: -160.346930 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -385.352744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.352744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.352744 (E_RNA) where: Base-Base interactions energy: -239.943 where: short stacking energy: -112.634 Base-Backbone interact. energy: 0.232 local terms energy: -145.641804 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -422.055436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.055436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.055436 (E_RNA) where: Base-Base interactions energy: -281.107 where: short stacking energy: -117.297 Base-Backbone interact. energy: 0.051 local terms energy: -140.999366 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -29.971 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -297.027348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.027348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.027348 (E_RNA) where: Base-Base interactions energy: -179.602 where: short stacking energy: -76.563 Base-Backbone interact. energy: -0.664 local terms energy: -117.718911 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -238.645036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.645036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.645036 (E_RNA) where: Base-Base interactions energy: -130.155 where: short stacking energy: -62.886 Base-Backbone interact. energy: 2.230 local terms energy: -110.720140 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -139.121768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.121768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.121768 (E_RNA) where: Base-Base interactions energy: -56.570 where: short stacking energy: -40.631 Base-Backbone interact. energy: 0.909 local terms energy: -83.461182 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: 6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -138.103777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.103777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.103777 (E_RNA) where: Base-Base interactions energy: -46.851 where: short stacking energy: -45.834 Base-Backbone interact. energy: -0.476 local terms energy: -90.776292 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -13.033 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -116.708898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.708898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.708898 (E_RNA) where: Base-Base interactions energy: -52.080 where: short stacking energy: -49.725 Base-Backbone interact. energy: -0.141 local terms energy: -64.487845 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -3.151 tors. eta vs tors. theta energy: 2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -455.596732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.596732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.596732 (E_RNA) where: Base-Base interactions energy: -311.251 where: short stacking energy: -133.289 Base-Backbone interact. energy: -0.729 local terms energy: -143.617108 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -42.822 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -397.013222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.013222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.013222 (E_RNA) where: Base-Base interactions energy: -248.004 where: short stacking energy: -117.158 Base-Backbone interact. energy: -0.884 local terms energy: -148.126103 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -407.883496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.883496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.883496 (E_RNA) where: Base-Base interactions energy: -286.505 where: short stacking energy: -112.625 Base-Backbone interact. energy: -0.427 local terms energy: -120.951858 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -294.322772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.322772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.322772 (E_RNA) where: Base-Base interactions energy: -181.685 where: short stacking energy: -78.763 Base-Backbone interact. energy: -0.259 local terms energy: -112.378476 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -243.167805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.167805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.167805 (E_RNA) where: Base-Base interactions energy: -135.944 where: short stacking energy: -70.354 Base-Backbone interact. energy: -0.288 local terms energy: -106.936409 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -141.141416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.141416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.141416 (E_RNA) where: Base-Base interactions energy: -55.288 where: short stacking energy: -53.577 Base-Backbone interact. energy: -0.107 local terms energy: -85.745960 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -2.821 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: 5 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -148.357180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.357180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.357180 (E_RNA) where: Base-Base interactions energy: -49.213 where: short stacking energy: -44.254 Base-Backbone interact. energy: 0.799 local terms energy: -99.943399 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -109.301265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.301265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.301265 (E_RNA) where: Base-Base interactions energy: -31.160 where: short stacking energy: -20.195 Base-Backbone interact. energy: 2.020 local terms energy: -80.161524 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: 9.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -468.672891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.672891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.672891 (E_RNA) where: Base-Base interactions energy: -320.681 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.197 local terms energy: -147.794915 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -391.940752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.940752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.940752 (E_RNA) where: Base-Base interactions energy: -257.638 where: short stacking energy: -122.656 Base-Backbone interact. energy: -0.466 local terms energy: -134.400871 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -402.702560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.702560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.702560 (E_RNA) where: Base-Base interactions energy: -276.518 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.964 local terms energy: -125.220498 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -268.734453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.734453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.734453 (E_RNA) where: Base-Base interactions energy: -169.819 where: short stacking energy: -75.821 Base-Backbone interact. energy: -0.803 local terms energy: -98.112368 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -252.716770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.716770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.716770 (E_RNA) where: Base-Base interactions energy: -144.706 where: short stacking energy: -75.483 Base-Backbone interact. energy: -0.794 local terms energy: -107.216975 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -152.725270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.725270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.725270 (E_RNA) where: Base-Base interactions energy: -61.597 where: short stacking energy: -48.059 Base-Backbone interact. energy: -0.100 local terms energy: -91.027964 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -117.324242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.324242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.324242 (E_RNA) where: Base-Base interactions energy: -33.848 where: short stacking energy: -25.246 Base-Backbone interact. energy: -0.842 local terms energy: -82.922422 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: 0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -107.905701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.905701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.905701 (E_RNA) where: Base-Base interactions energy: -46.003 where: short stacking energy: -31.402 Base-Backbone interact. energy: 3.612 local terms energy: -65.514564 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: 14.642 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -445.665849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.665849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.665849 (E_RNA) where: Base-Base interactions energy: -289.260 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.290 local terms energy: -156.387525 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -412.056791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.056791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.056791 (E_RNA) where: Base-Base interactions energy: -284.004 where: short stacking energy: -113.504 Base-Backbone interact. energy: -1.339 local terms energy: -126.713718 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -375.862250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.862250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.862250 (E_RNA) where: Base-Base interactions energy: -232.413 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.256 local terms energy: -143.193024 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -276.556650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.556650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.556650 (E_RNA) where: Base-Base interactions energy: -157.537 where: short stacking energy: -84.024 Base-Backbone interact. energy: 1.227 local terms energy: -120.246528 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -280.347321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.347321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.347321 (E_RNA) where: Base-Base interactions energy: -166.317 where: short stacking energy: -73.168 Base-Backbone interact. energy: -0.206 local terms energy: -113.823683 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -15.317 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: 3 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -138.866583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.866583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.866583 (E_RNA) where: Base-Base interactions energy: -53.046 where: short stacking energy: -45.936 Base-Backbone interact. energy: 0.467 local terms energy: -86.287244 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: 2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -139.688763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.688763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.688763 (E_RNA) where: Base-Base interactions energy: -60.793 where: short stacking energy: -54.323 Base-Backbone interact. energy: -0.143 local terms energy: -78.752564 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: 1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -125.476416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.476416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.476416 (E_RNA) where: Base-Base interactions energy: -46.910 where: short stacking energy: -25.685 Base-Backbone interact. energy: -0.807 local terms energy: -77.759158 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: 5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -456.022262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.022262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.022262 (E_RNA) where: Base-Base interactions energy: -304.893 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.326 local terms energy: -150.802641 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -441.918251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.918251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.918251 (E_RNA) where: Base-Base interactions energy: -299.584 where: short stacking energy: -115.978 Base-Backbone interact. energy: -1.408 local terms energy: -140.926463 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -386.409229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.409229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.409229 (E_RNA) where: Base-Base interactions energy: -258.435 where: short stacking energy: -109.189 Base-Backbone interact. energy: -0.378 local terms energy: -127.596731 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -242.938772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.938772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.938772 (E_RNA) where: Base-Base interactions energy: -132.286 where: short stacking energy: -57.293 Base-Backbone interact. energy: -1.181 local terms energy: -109.565802 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -278.994284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.994284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.994284 (E_RNA) where: Base-Base interactions energy: -171.655 where: short stacking energy: -78.685 Base-Backbone interact. energy: 0.759 local terms energy: -108.098197 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -21.722 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: 3 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -157.562228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.562228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.562228 (E_RNA) where: Base-Base interactions energy: -54.723 where: short stacking energy: -39.204 Base-Backbone interact. energy: -1.404 local terms energy: -101.435325 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -129.787720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.787720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.787720 (E_RNA) where: Base-Base interactions energy: -43.917 where: short stacking energy: -42.968 Base-Backbone interact. energy: -0.354 local terms energy: -85.517081 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -134.880023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.880023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.880023 (E_RNA) where: Base-Base interactions energy: -50.342 where: short stacking energy: -20.404 Base-Backbone interact. energy: 1.362 local terms energy: -85.900149 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: 12.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -460.475480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.475480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.475480 (E_RNA) where: Base-Base interactions energy: -312.752 where: short stacking energy: -131.736 Base-Backbone interact. energy: -0.158 local terms energy: -147.565056 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -425.684382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.684382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.684382 (E_RNA) where: Base-Base interactions energy: -286.753 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.837 local terms energy: -138.093727 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -32.759 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: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -362.119787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.119787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.119787 (E_RNA) where: Base-Base interactions energy: -230.475 where: short stacking energy: -112.029 Base-Backbone interact. energy: -1.468 local terms energy: -130.177274 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -20.596 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: 6 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -284.294742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.294742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.294742 (E_RNA) where: Base-Base interactions energy: -164.676 where: short stacking energy: -70.677 Base-Backbone interact. energy: 0.175 local terms energy: -119.794034 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -246.829970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.829970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.829970 (E_RNA) where: Base-Base interactions energy: -136.474 where: short stacking energy: -68.502 Base-Backbone interact. energy: -0.304 local terms energy: -110.052210 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -11.519 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: 3 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -159.720361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.720361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.720361 (E_RNA) where: Base-Base interactions energy: -58.336 where: short stacking energy: -46.923 Base-Backbone interact. energy: -0.198 local terms energy: -101.186314 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -134.886112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.886112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.886112 (E_RNA) where: Base-Base interactions energy: -50.013 where: short stacking energy: -38.021 Base-Backbone interact. energy: -1.275 local terms energy: -84.062164 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -6.074 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: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -149.164205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.164205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.164205 (E_RNA) where: Base-Base interactions energy: -73.874 where: short stacking energy: -40.032 Base-Backbone interact. energy: 1.617 local terms energy: -77.103106 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: 3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -466.365418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.365418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.365418 (E_RNA) where: Base-Base interactions energy: -322.000 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.154 local terms energy: -144.212253 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -422.629851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.629851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.629851 (E_RNA) where: Base-Base interactions energy: -284.123 where: short stacking energy: -120.076 Base-Backbone interact. energy: -3.052 local terms energy: -135.454462 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -368.617418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.617418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.617418 (E_RNA) where: Base-Base interactions energy: -229.869 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.422 local terms energy: -138.326883 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -24.025 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -287.026198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.026198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.026198 (E_RNA) where: Base-Base interactions energy: -177.096 where: short stacking energy: -89.527 Base-Backbone interact. energy: -0.769 local terms energy: -109.161343 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -269.874326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.874326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.874326 (E_RNA) where: Base-Base interactions energy: -146.136 where: short stacking energy: -78.841 Base-Backbone interact. energy: -0.873 local terms energy: -122.864825 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -140.110118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.110118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.110118 (E_RNA) where: Base-Base interactions energy: -47.159 where: short stacking energy: -45.414 Base-Backbone interact. energy: 0.492 local terms energy: -95.113471 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: 1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -140.179476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.179476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.179476 (E_RNA) where: Base-Base interactions energy: -60.080 where: short stacking energy: -38.665 Base-Backbone interact. energy: 0.053 local terms energy: -80.152910 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: 10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -122.670193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.670193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.670193 (E_RNA) where: Base-Base interactions energy: -45.608 where: short stacking energy: -35.156 Base-Backbone interact. energy: -0.497 local terms energy: -77.897855 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -2.063 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: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -450.082000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.082000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.082000 (E_RNA) where: Base-Base interactions energy: -311.600 where: short stacking energy: -127.801 Base-Backbone interact. energy: 0.443 local terms energy: -138.925528 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -425.535984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.535984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.535984 (E_RNA) where: Base-Base interactions energy: -295.774 where: short stacking energy: -125.546 Base-Backbone interact. energy: -0.602 local terms energy: -129.160320 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -379.003114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.003114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.003114 (E_RNA) where: Base-Base interactions energy: -234.488 where: short stacking energy: -108.518 Base-Backbone interact. energy: 0.123 local terms energy: -144.638287 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -298.498695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.498695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.498695 (E_RNA) where: Base-Base interactions energy: -177.534 where: short stacking energy: -81.405 Base-Backbone interact. energy: -0.665 local terms energy: -120.465490 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -276.794508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.794508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.794508 (E_RNA) where: Base-Base interactions energy: -157.890 where: short stacking energy: -73.697 Base-Backbone interact. energy: -0.677 local terms energy: -118.228139 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -158.404817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.404817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.404817 (E_RNA) where: Base-Base interactions energy: -71.321 where: short stacking energy: -35.438 Base-Backbone interact. energy: -1.158 local terms energy: -86.976236 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: 3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -138.053399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.053399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.053399 (E_RNA) where: Base-Base interactions energy: -56.553 where: short stacking energy: -31.713 Base-Backbone interact. energy: -1.024 local terms energy: -80.476586 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: 6.445 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: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -111.057266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.057266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.057266 (E_RNA) where: Base-Base interactions energy: -38.243 where: short stacking energy: -32.617 Base-Backbone interact. energy: -0.979 local terms energy: -71.835591 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: 11.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -448.662372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.662372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.662372 (E_RNA) where: Base-Base interactions energy: -307.071 where: short stacking energy: -132.687 Base-Backbone interact. energy: -0.595 local terms energy: -140.996286 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -38.009 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: 1 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -441.189261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.189261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.189261 (E_RNA) where: Base-Base interactions energy: -300.496 where: short stacking energy: -121.287 Base-Backbone interact. energy: -1.298 local terms energy: -139.394856 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -28.997 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: 2 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -375.251987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.251987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.251987 (E_RNA) where: Base-Base interactions energy: -246.885 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.138 local terms energy: -128.228704 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -298.203882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.203882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.203882 (E_RNA) where: Base-Base interactions energy: -190.891 where: short stacking energy: -94.179 Base-Backbone interact. energy: 1.318 local terms energy: -108.630851 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -274.967053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.967053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.967053 (E_RNA) where: Base-Base interactions energy: -165.786 where: short stacking energy: -66.684 Base-Backbone interact. energy: -0.941 local terms energy: -108.240229 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -166.258369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.258369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.258369 (E_RNA) where: Base-Base interactions energy: -85.961 where: short stacking energy: -53.649 Base-Backbone interact. energy: -0.648 local terms energy: -79.649399 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -5.613 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: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -108.592756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.592756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.592756 (E_RNA) where: Base-Base interactions energy: -33.951 where: short stacking energy: -28.495 Base-Backbone interact. energy: 0.164 local terms energy: -74.805066 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: 13.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -120.455618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.455618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.455618 (E_RNA) where: Base-Base interactions energy: -43.012 where: short stacking energy: -41.879 Base-Backbone interact. energy: 1.905 local terms energy: -81.881140 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -448.286566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.286566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.286566 (E_RNA) where: Base-Base interactions energy: -313.485 where: short stacking energy: -134.081 Base-Backbone interact. energy: 0.205 local terms energy: -135.006775 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -443.679304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.679304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.679304 (E_RNA) where: Base-Base interactions energy: -299.790 where: short stacking energy: -116.734 Base-Backbone interact. energy: -2.252 local terms energy: -141.636932 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -31.025 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: 2 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -368.536042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.536042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.536042 (E_RNA) where: Base-Base interactions energy: -242.380 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.481 local terms energy: -125.674686 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -26.371 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: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -289.783875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.783875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.783875 (E_RNA) where: Base-Base interactions energy: -181.241 where: short stacking energy: -88.757 Base-Backbone interact. energy: -1.220 local terms energy: -107.322399 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -294.016574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.016574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.016574 (E_RNA) where: Base-Base interactions energy: -177.927 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.930 local terms energy: -115.159647 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -19.284 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: 7 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -178.852025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.852025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.852025 (E_RNA) where: Base-Base interactions energy: -80.201 where: short stacking energy: -50.004 Base-Backbone interact. energy: -0.812 local terms energy: -97.839067 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -15.972 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: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -139.551228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.551228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.551228 (E_RNA) where: Base-Base interactions energy: -57.491 where: short stacking energy: -48.067 Base-Backbone interact. energy: -0.576 local terms energy: -82.386902 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -117.087804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.087804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.087804 (E_RNA) where: Base-Base interactions energy: -40.288 where: short stacking energy: -30.993 Base-Backbone interact. energy: 0.965 local terms energy: -79.086957 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: 4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -455.868228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.868228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.868228 (E_RNA) where: Base-Base interactions energy: -303.188 where: short stacking energy: -124.548 Base-Backbone interact. energy: -0.840 local terms energy: -151.839982 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -437.896995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.896995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.896995 (E_RNA) where: Base-Base interactions energy: -289.809 where: short stacking energy: -131.678 Base-Backbone interact. energy: -0.036 local terms energy: -148.051336 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -370.445413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.445413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.445413 (E_RNA) where: Base-Base interactions energy: -243.674 where: short stacking energy: -96.578 Base-Backbone interact. energy: -0.158 local terms energy: -126.613055 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -295.397957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.397957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.397957 (E_RNA) where: Base-Base interactions energy: -170.053 where: short stacking energy: -77.820 Base-Backbone interact. energy: -0.726 local terms energy: -124.618734 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -17.020 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: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -277.894787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.894787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.894787 (E_RNA) where: Base-Base interactions energy: -169.926 where: short stacking energy: -68.472 Base-Backbone interact. energy: -0.259 local terms energy: -107.716626 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -179.789225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.789225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.789225 (E_RNA) where: Base-Base interactions energy: -95.340 where: short stacking energy: -50.702 Base-Backbone interact. energy: -2.102 local terms energy: -82.347278 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -138.417934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.417934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.417934 (E_RNA) where: Base-Base interactions energy: -71.916 where: short stacking energy: -39.547 Base-Backbone interact. energy: 5.061 local terms energy: -71.654175 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: 4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -105.030807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.030807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.030807 (E_RNA) where: Base-Base interactions energy: -35.252 where: short stacking energy: -30.546 Base-Backbone interact. energy: -0.593 local terms energy: -69.185857 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: 5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -440.799911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.799911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.799911 (E_RNA) where: Base-Base interactions energy: -300.919 where: short stacking energy: -125.238 Base-Backbone interact. energy: -1.331 local terms energy: -138.549323 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -458.341126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.341126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.341126 (E_RNA) where: Base-Base interactions energy: -295.032 where: short stacking energy: -138.471 Base-Backbone interact. energy: -0.313 local terms energy: -162.996491 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -358.777202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.777202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.777202 (E_RNA) where: Base-Base interactions energy: -237.576 where: short stacking energy: -115.114 Base-Backbone interact. energy: -0.149 local terms energy: -121.051629 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -28.038 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: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -288.032462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.032462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.032462 (E_RNA) where: Base-Base interactions energy: -169.092 where: short stacking energy: -81.649 Base-Backbone interact. energy: -0.097 local terms energy: -118.843109 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -253.336048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.336048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.336048 (E_RNA) where: Base-Base interactions energy: -144.897 where: short stacking energy: -68.238 Base-Backbone interact. energy: -1.584 local terms energy: -106.854505 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -181.936521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.936521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.936521 (E_RNA) where: Base-Base interactions energy: -86.777 where: short stacking energy: -50.846 Base-Backbone interact. energy: 1.146 local terms energy: -97.617458 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -127.408199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.408199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.408199 (E_RNA) where: Base-Base interactions energy: -46.697 where: short stacking energy: -28.485 Base-Backbone interact. energy: 1.405 local terms energy: -82.116147 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: 5.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -120.340273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.340273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.340273 (E_RNA) where: Base-Base interactions energy: -33.007 where: short stacking energy: -32.161 Base-Backbone interact. energy: -1.237 local terms energy: -86.096435 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: 0.320 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: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -457.534636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.534636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.534636 (E_RNA) where: Base-Base interactions energy: -305.435 where: short stacking energy: -135.564 Base-Backbone interact. energy: -0.146 local terms energy: -151.953636 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -432.616728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.616728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.616728 (E_RNA) where: Base-Base interactions energy: -301.383 where: short stacking energy: -120.103 Base-Backbone interact. energy: -0.980 local terms energy: -130.253958 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -392.544666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.544666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544666 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -115.820 Base-Backbone interact. energy: 0.509 local terms energy: -140.723702 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -35.281 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -300.379126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.379126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.379126 (E_RNA) where: Base-Base interactions energy: -171.602 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.745 local terms energy: -128.032013 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -277.126348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.126348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.126348 (E_RNA) where: Base-Base interactions energy: -160.277 where: short stacking energy: -78.329 Base-Backbone interact. energy: -1.865 local terms energy: -114.985139 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -177.516194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.516194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.516194 (E_RNA) where: Base-Base interactions energy: -79.513 where: short stacking energy: -45.543 Base-Backbone interact. energy: 2.868 local terms energy: -100.871051 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -126.570170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.570170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.570170 (E_RNA) where: Base-Base interactions energy: -46.170 where: short stacking energy: -37.685 Base-Backbone interact. energy: -0.391 local terms energy: -80.008890 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: 2.295 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: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -108.486414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.486414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.486414 (E_RNA) where: Base-Base interactions energy: -25.876 where: short stacking energy: -20.064 Base-Backbone interact. energy: -1.473 local terms energy: -82.596517 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: 8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -455.939396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.939396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.939396 (E_RNA) where: Base-Base interactions energy: -315.184 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.865 local terms energy: -139.890108 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -37.191 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: 1 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -445.295501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.295501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.295501 (E_RNA) where: Base-Base interactions energy: -308.844 where: short stacking energy: -122.021 Base-Backbone interact. energy: -1.184 local terms energy: -135.267194 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -32.954 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: 249 Temperature: 1.028571 Total energy: -396.773970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.773970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.773970 (E_RNA) where: Base-Base interactions energy: -253.092 where: short stacking energy: -118.441 Base-Backbone interact. energy: -1.193 local terms energy: -142.488911 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -317.925425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.925425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.925425 (E_RNA) where: Base-Base interactions energy: -195.191 where: short stacking energy: -97.419 Base-Backbone interact. energy: 0.456 local terms energy: -123.189893 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -24.529 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: 6 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -313.212228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.212228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.212228 (E_RNA) where: Base-Base interactions energy: -191.133 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.582 local terms energy: -121.497368 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -176.653782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.653782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.653782 (E_RNA) where: Base-Base interactions energy: -92.550 where: short stacking energy: -61.290 Base-Backbone interact. energy: -1.029 local terms energy: -83.075336 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: 0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -129.545292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.545292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.545292 (E_RNA) where: Base-Base interactions energy: -48.829 where: short stacking energy: -25.198 Base-Backbone interact. energy: -1.676 local terms energy: -79.040569 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: 5.444 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: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -135.265220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.265220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.265220 (E_RNA) where: Base-Base interactions energy: -34.506 where: short stacking energy: -25.801 Base-Backbone interact. energy: -0.366 local terms energy: -100.392651 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: 10.504 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: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -459.567292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.567292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.567292 (E_RNA) where: Base-Base interactions energy: -311.597 where: short stacking energy: -130.351 Base-Backbone interact. energy: -0.128 local terms energy: -147.841698 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -441.568538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.568538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.568538 (E_RNA) where: Base-Base interactions energy: -299.505 where: short stacking energy: -125.764 Base-Backbone interact. energy: -0.629 local terms energy: -141.434981 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -34.382 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: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -319.879273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.879273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.879273 (E_RNA) where: Base-Base interactions energy: -186.433 where: short stacking energy: -83.186 Base-Backbone interact. energy: 0.700 local terms energy: -134.146710 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -380.278155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.278155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.278155 (E_RNA) where: Base-Base interactions energy: -250.926 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.152 local terms energy: -129.200199 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -32.720 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: 6 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -290.089590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.089590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.089590 (E_RNA) where: Base-Base interactions energy: -195.537 where: short stacking energy: -78.341 Base-Backbone interact. energy: -0.422 local terms energy: -94.131154 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -189.156265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.156265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.156265 (E_RNA) where: Base-Base interactions energy: -94.403 where: short stacking energy: -51.757 Base-Backbone interact. energy: -0.484 local terms energy: -94.269480 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: 3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -121.200625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.200625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.200625 (E_RNA) where: Base-Base interactions energy: -37.685 where: short stacking energy: -32.133 Base-Backbone interact. energy: -0.161 local terms energy: -83.354085 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -12.815 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -113.503840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.503840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.503840 (E_RNA) where: Base-Base interactions energy: -40.933 where: short stacking energy: -35.595 Base-Backbone interact. energy: -1.556 local terms energy: -73.581595 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: 8.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -453.269421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.269421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.269421 (E_RNA) where: Base-Base interactions energy: -305.740 where: short stacking energy: -134.958 Base-Backbone interact. energy: -0.196 local terms energy: -147.334012 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -441.855655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.855655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.855655 (E_RNA) where: Base-Base interactions energy: -301.476 where: short stacking energy: -120.833 Base-Backbone interact. energy: -1.092 local terms energy: -139.287506 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -31.740 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: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -304.415910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.415910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.415910 (E_RNA) where: Base-Base interactions energy: -186.869 where: short stacking energy: -95.289 Base-Backbone interact. energy: -1.188 local terms energy: -116.358511 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -21.598 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -362.052092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.052092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.052092 (E_RNA) where: Base-Base interactions energy: -226.737 where: short stacking energy: -103.950 Base-Backbone interact. energy: 0.139 local terms energy: -135.454641 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -258.913048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.913048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.913048 (E_RNA) where: Base-Base interactions energy: -156.704 where: short stacking energy: -72.207 Base-Backbone interact. energy: -0.539 local terms energy: -101.669779 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -12.056 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: 7 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -180.023884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.023884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.023884 (E_RNA) where: Base-Base interactions energy: -78.730 where: short stacking energy: -35.954 Base-Backbone interact. energy: -0.142 local terms energy: -101.941992 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -136.820965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.820965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.820965 (E_RNA) where: Base-Base interactions energy: -54.055 where: short stacking energy: -39.836 Base-Backbone interact. energy: -0.253 local terms energy: -82.513366 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: 6.043 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -114.522040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.522040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.522040 (E_RNA) where: Base-Base interactions energy: -52.029 where: short stacking energy: -35.288 Base-Backbone interact. energy: 1.346 local terms energy: -65.990311 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: 11.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -455.235719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.235719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.235719 (E_RNA) where: Base-Base interactions energy: -311.675 where: short stacking energy: -130.837 Base-Backbone interact. energy: -1.125 local terms energy: -142.435762 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -451.784047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.784047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.784047 (E_RNA) where: Base-Base interactions energy: -305.111 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.527 local terms energy: -146.145804 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -368.512989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.512989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.512989 (E_RNA) where: Base-Base interactions energy: -238.952 where: short stacking energy: -103.802 Base-Backbone interact. energy: -0.850 local terms energy: -128.710498 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -302.859071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.859071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.859071 (E_RNA) where: Base-Base interactions energy: -172.655 where: short stacking energy: -86.127 Base-Backbone interact. energy: -0.491 local terms energy: -129.713908 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -18.807 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: 6 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -276.406318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.406318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.406318 (E_RNA) where: Base-Base interactions energy: -166.916 where: short stacking energy: -85.119 Base-Backbone interact. energy: 0.070 local terms energy: -109.560049 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -203.912716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.912716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.912716 (E_RNA) where: Base-Base interactions energy: -107.200 where: short stacking energy: -62.186 Base-Backbone interact. energy: -1.207 local terms energy: -97.266291 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -122.596985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.596985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.596985 (E_RNA) where: Base-Base interactions energy: -36.614 where: short stacking energy: -30.391 Base-Backbone interact. energy: -1.001 local terms energy: -85.997876 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: 9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -117.817761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.817761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.817761 (E_RNA) where: Base-Base interactions energy: -36.900 where: short stacking energy: -31.020 Base-Backbone interact. energy: 0.574 local terms energy: -82.296070 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -10.301 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: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -443.298729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.298729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.298729 (E_RNA) where: Base-Base interactions energy: -302.305 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.666 local terms energy: -140.327559 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -29.385 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: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -440.490999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.490999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.490999 (E_RNA) where: Base-Base interactions energy: -293.881 where: short stacking energy: -122.824 Base-Backbone interact. energy: -1.268 local terms energy: -145.656425 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -378.101918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.101918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.101918 (E_RNA) where: Base-Base interactions energy: -238.069 where: short stacking energy: -100.107 Base-Backbone interact. energy: -0.835 local terms energy: -139.197623 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -30.080 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: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -307.958601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.958601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.958601 (E_RNA) where: Base-Base interactions energy: -177.672 where: short stacking energy: -95.124 Base-Backbone interact. energy: -1.179 local terms energy: -129.107039 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -297.275159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.275159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.275159 (E_RNA) where: Base-Base interactions energy: -171.081 where: short stacking energy: -70.531 Base-Backbone interact. energy: -0.898 local terms energy: -125.295778 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -18.756 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: 7 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -189.475949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.475949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.475949 (E_RNA) where: Base-Base interactions energy: -96.331 where: short stacking energy: -54.693 Base-Backbone interact. energy: -0.423 local terms energy: -92.722173 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -120.599289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.599289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.599289 (E_RNA) where: Base-Base interactions energy: -38.200 where: short stacking energy: -23.608 Base-Backbone interact. energy: -0.082 local terms energy: -82.318037 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -6.132 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: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -120.253631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.253631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.253631 (E_RNA) where: Base-Base interactions energy: -46.784 where: short stacking energy: -34.566 Base-Backbone interact. energy: 2.631 local terms energy: -76.101066 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: 7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -459.020936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.020936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.020936 (E_RNA) where: Base-Base interactions energy: -312.302 where: short stacking energy: -133.513 Base-Backbone interact. energy: -0.741 local terms energy: -145.977427 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -427.293736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.293736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.293736 (E_RNA) where: Base-Base interactions energy: -287.098 where: short stacking energy: -117.420 Base-Backbone interact. energy: -0.115 local terms energy: -140.081427 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.559 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -380.067287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.067287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.067287 (E_RNA) where: Base-Base interactions energy: -245.081 where: short stacking energy: -98.039 Base-Backbone interact. energy: -0.689 local terms energy: -134.297643 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -300.305816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.305816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.305816 (E_RNA) where: Base-Base interactions energy: -183.574 where: short stacking energy: -89.609 Base-Backbone interact. energy: -0.739 local terms energy: -117.022653 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -305.998333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.998333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.998333 (E_RNA) where: Base-Base interactions energy: -191.047 where: short stacking energy: -90.080 Base-Backbone interact. energy: 2.398 local terms energy: -117.349468 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -194.043188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.043188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.043188 (E_RNA) where: Base-Base interactions energy: -91.604 where: short stacking energy: -62.162 Base-Backbone interact. energy: 1.370 local terms energy: -103.809131 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -13.972 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: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -136.827413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.827413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.827413 (E_RNA) where: Base-Base interactions energy: -47.098 where: short stacking energy: -43.246 Base-Backbone interact. energy: -0.457 local terms energy: -89.273018 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -132.742883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.742883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.742883 (E_RNA) where: Base-Base interactions energy: -45.877 where: short stacking energy: -37.446 Base-Backbone interact. energy: -0.546 local terms energy: -86.320312 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -438.474010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.474010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.474010 (E_RNA) where: Base-Base interactions energy: -304.595 where: short stacking energy: -119.127 Base-Backbone interact. energy: -1.832 local terms energy: -132.046723 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -444.666608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.666608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.666608 (E_RNA) where: Base-Base interactions energy: -298.762 where: short stacking energy: -128.380 Base-Backbone interact. energy: -0.095 local terms energy: -147.803298 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -386.761460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.761460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.761460 (E_RNA) where: Base-Base interactions energy: -249.732 where: short stacking energy: -102.696 Base-Backbone interact. energy: -0.598 local terms energy: -136.431226 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -316.373646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.373646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.373646 (E_RNA) where: Base-Base interactions energy: -194.834 where: short stacking energy: -97.476 Base-Backbone interact. energy: -0.141 local terms energy: -121.398195 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -282.739587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.739587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.739587 (E_RNA) where: Base-Base interactions energy: -166.296 where: short stacking energy: -68.388 Base-Backbone interact. energy: -0.009 local terms energy: -116.564726 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -197.936002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.936002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.936002 (E_RNA) where: Base-Base interactions energy: -92.008 where: short stacking energy: -56.675 Base-Backbone interact. energy: -0.677 local terms energy: -105.251120 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -130.724557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.724557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.724557 (E_RNA) where: Base-Base interactions energy: -48.744 where: short stacking energy: -48.734 Base-Backbone interact. energy: -0.422 local terms energy: -81.558926 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -102.145687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.145687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.145687 (E_RNA) where: Base-Base interactions energy: -32.659 where: short stacking energy: -23.576 Base-Backbone interact. energy: -1.591 local terms energy: -67.895151 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: 13.082 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: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -460.230671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.230671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.230671 (E_RNA) where: Base-Base interactions energy: -315.134 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.324 local terms energy: -145.165311 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -23.125 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: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -426.632508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.632508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.632508 (E_RNA) where: Base-Base interactions energy: -292.999 where: short stacking energy: -117.709 Base-Backbone interact. energy: -3.224 local terms energy: -130.409209 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -414.551247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.551247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.551247 (E_RNA) where: Base-Base interactions energy: -275.492 where: short stacking energy: -111.877 Base-Backbone interact. energy: -1.479 local terms energy: -137.579816 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -314.305879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.305879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.305879 (E_RNA) where: Base-Base interactions energy: -196.711 where: short stacking energy: -99.455 Base-Backbone interact. energy: -0.237 local terms energy: -117.358255 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -14.832 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: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -294.643659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.643659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.643659 (E_RNA) where: Base-Base interactions energy: -180.333 where: short stacking energy: -94.592 Base-Backbone interact. energy: -0.282 local terms energy: -114.029033 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -23.673 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: 7 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -214.873522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.873522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.873522 (E_RNA) where: Base-Base interactions energy: -124.942 where: short stacking energy: -69.844 Base-Backbone interact. energy: -0.353 local terms energy: -89.578423 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -6.996 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: 3 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -149.792606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.792606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.792606 (E_RNA) where: Base-Base interactions energy: -60.873 where: short stacking energy: -46.202 Base-Backbone interact. energy: -0.571 local terms energy: -89.637633 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: 1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -117.201865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.201865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.201865 (E_RNA) where: Base-Base interactions energy: -42.460 where: short stacking energy: -33.478 Base-Backbone interact. energy: 0.556 local terms energy: -75.298775 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: 3.329 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -462.334145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.334145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.334145 (E_RNA) where: Base-Base interactions energy: -312.122 where: short stacking energy: -141.134 Base-Backbone interact. energy: -0.702 local terms energy: -149.510398 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -37.729 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: 1 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -419.533936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.533936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.533936 (E_RNA) where: Base-Base interactions energy: -295.540 where: short stacking energy: -118.956 Base-Backbone interact. energy: -1.617 local terms energy: -122.376431 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -396.623240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.623240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.623240 (E_RNA) where: Base-Base interactions energy: -262.064 where: short stacking energy: -105.565 Base-Backbone interact. energy: -1.539 local terms energy: -133.021152 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -312.885357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.885357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.885357 (E_RNA) where: Base-Base interactions energy: -192.960 where: short stacking energy: -94.000 Base-Backbone interact. energy: -3.132 local terms energy: -116.841450 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -293.926844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.926844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.926844 (E_RNA) where: Base-Base interactions energy: -172.264 where: short stacking energy: -81.881 Base-Backbone interact. energy: -0.231 local terms energy: -121.431641 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -194.156222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.156222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.156222 (E_RNA) where: Base-Base interactions energy: -90.626 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.385 local terms energy: -103.144602 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -15.846 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -154.887018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.887018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.887018 (E_RNA) where: Base-Base interactions energy: -63.276 where: short stacking energy: -44.633 Base-Backbone interact. energy: 1.321 local terms energy: -92.932002 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -135.728377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.728377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.728377 (E_RNA) where: Base-Base interactions energy: -49.980 where: short stacking energy: -32.114 Base-Backbone interact. energy: -0.169 local terms energy: -85.579025 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: 3.531 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: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -463.893183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.893183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.893183 (E_RNA) where: Base-Base interactions energy: -313.716 where: short stacking energy: -139.747 Base-Backbone interact. energy: -0.010 local terms energy: -150.167855 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -40.903 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: 1 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -410.632234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.632234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.632234 (E_RNA) where: Base-Base interactions energy: -262.743 where: short stacking energy: -118.367 Base-Backbone interact. energy: -0.490 local terms energy: -147.399285 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -393.011208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.011208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.011208 (E_RNA) where: Base-Base interactions energy: -258.226 where: short stacking energy: -114.565 Base-Backbone interact. energy: -1.949 local terms energy: -132.835871 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -329.067104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.067104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.067104 (E_RNA) where: Base-Base interactions energy: -217.994 where: short stacking energy: -91.810 Base-Backbone interact. energy: -1.407 local terms energy: -109.666318 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -257.878568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.878568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.878568 (E_RNA) where: Base-Base interactions energy: -139.820 where: short stacking energy: -75.987 Base-Backbone interact. energy: 0.743 local terms energy: -118.802059 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -14.015 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: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -196.146743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.146743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.146743 (E_RNA) where: Base-Base interactions energy: -101.514 where: short stacking energy: -45.926 Base-Backbone interact. energy: 0.246 local terms energy: -94.878774 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -123.578728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.578728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.578728 (E_RNA) where: Base-Base interactions energy: -47.570 where: short stacking energy: -32.508 Base-Backbone interact. energy: 0.449 local terms energy: -76.458075 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: 2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -127.673011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.673011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.673011 (E_RNA) where: Base-Base interactions energy: -37.909 where: short stacking energy: -37.789 Base-Backbone interact. energy: -1.123 local terms energy: -88.641390 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -475.025468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.025468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.025468 (E_RNA) where: Base-Base interactions energy: -303.586 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.476 local terms energy: -170.963632 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -409.610738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.610738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.610738 (E_RNA) where: Base-Base interactions energy: -278.838 where: short stacking energy: -100.987 Base-Backbone interact. energy: -0.685 local terms energy: -130.087341 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -28.815 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: 1 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -389.318507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.318507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.318507 (E_RNA) where: Base-Base interactions energy: -269.200 where: short stacking energy: -110.577 Base-Backbone interact. energy: -1.135 local terms energy: -118.983224 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -336.566360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.566360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.566360 (E_RNA) where: Base-Base interactions energy: -216.841 where: short stacking energy: -97.306 Base-Backbone interact. energy: 3.954 local terms energy: -123.680272 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -269.083248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.083248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.083248 (E_RNA) where: Base-Base interactions energy: -143.410 where: short stacking energy: -77.129 Base-Backbone interact. energy: -0.189 local terms energy: -125.484289 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -196.056396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.056396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.056396 (E_RNA) where: Base-Base interactions energy: -102.980 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.196 local terms energy: -92.879928 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -116.959929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.959929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.959929 (E_RNA) where: Base-Base interactions energy: -46.842 where: short stacking energy: -37.100 Base-Backbone interact. energy: 1.150 local terms energy: -71.267430 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: 11.374 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: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -131.759419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.759419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.759419 (E_RNA) where: Base-Base interactions energy: -52.142 where: short stacking energy: -39.385 Base-Backbone interact. energy: 1.128 local terms energy: -80.745408 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: 8.754 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: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -473.594223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.594223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.594223 (E_RNA) where: Base-Base interactions energy: -315.400 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.111 local terms energy: -158.083159 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -400.354877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.354877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.354877 (E_RNA) where: Base-Base interactions energy: -257.540 where: short stacking energy: -112.275 Base-Backbone interact. energy: -0.541 local terms energy: -142.274729 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -397.803368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.803368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.803368 (E_RNA) where: Base-Base interactions energy: -270.840 where: short stacking energy: -109.732 Base-Backbone interact. energy: -0.497 local terms energy: -126.465730 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -322.720526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.720526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.720526 (E_RNA) where: Base-Base interactions energy: -207.924 where: short stacking energy: -79.802 Base-Backbone interact. energy: 0.776 local terms energy: -115.573311 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -243.480278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.480278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.480278 (E_RNA) where: Base-Base interactions energy: -140.840 where: short stacking energy: -67.426 Base-Backbone interact. energy: 0.412 local terms energy: -103.051826 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -173.180208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.180208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.180208 (E_RNA) where: Base-Base interactions energy: -95.467 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.486 local terms energy: -77.226587 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -2.416 tors. eta vs tors. theta energy: 2.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -134.736906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.736906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.736906 (E_RNA) where: Base-Base interactions energy: -53.801 where: short stacking energy: -29.323 Base-Backbone interact. energy: -0.165 local terms energy: -80.770462 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -16.060 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: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -115.804025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.804025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.804025 (E_RNA) where: Base-Base interactions energy: -39.557 where: short stacking energy: -35.500 Base-Backbone interact. energy: 0.226 local terms energy: -76.473088 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: 7.351 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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -466.475458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.475458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.475458 (E_RNA) where: Base-Base interactions energy: -309.809 where: short stacking energy: -143.429 Base-Backbone interact. energy: -0.065 local terms energy: -156.601284 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -406.233822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.233822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.233822 (E_RNA) where: Base-Base interactions energy: -271.911 where: short stacking energy: -118.779 Base-Backbone interact. energy: -0.889 local terms energy: -133.434429 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -16.756 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -409.820000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.820000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.820000 (E_RNA) where: Base-Base interactions energy: -264.793 where: short stacking energy: -114.471 Base-Backbone interact. energy: -1.002 local terms energy: -144.025030 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -357.218097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.218097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.218097 (E_RNA) where: Base-Base interactions energy: -225.226 where: short stacking energy: -89.253 Base-Backbone interact. energy: -0.734 local terms energy: -131.258178 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -232.049675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.049675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.049675 (E_RNA) where: Base-Base interactions energy: -129.976 where: short stacking energy: -65.900 Base-Backbone interact. energy: -0.286 local terms energy: -101.788005 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -8.822 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -220.981042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.981042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.981042 (E_RNA) where: Base-Base interactions energy: -124.685 where: short stacking energy: -66.432 Base-Backbone interact. energy: 0.408 local terms energy: -96.704102 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -114.287884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.287884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.287884 (E_RNA) where: Base-Base interactions energy: -28.646 where: short stacking energy: -18.218 Base-Backbone interact. energy: 0.000 local terms energy: -85.642395 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: 12.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -121.301293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.301293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.301293 (E_RNA) where: Base-Base interactions energy: -40.896 where: short stacking energy: -38.600 Base-Backbone interact. energy: -0.214 local terms energy: -80.192168 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -16.113 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -467.167533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.167533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.167533 (E_RNA) where: Base-Base interactions energy: -319.306 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.102 local terms energy: -147.760270 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -399.423209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.423209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.423209 (E_RNA) where: Base-Base interactions energy: -269.960 where: short stacking energy: -107.241 Base-Backbone interact. energy: -1.044 local terms energy: -128.419327 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -390.488275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.488275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.488275 (E_RNA) where: Base-Base interactions energy: -249.512 where: short stacking energy: -114.514 Base-Backbone interact. energy: -1.585 local terms energy: -139.391190 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -368.459212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.459212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.459212 (E_RNA) where: Base-Base interactions energy: -242.630 where: short stacking energy: -91.510 Base-Backbone interact. energy: 3.046 local terms energy: -128.874354 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -24.853 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: 4 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -247.787273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.787273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.787273 (E_RNA) where: Base-Base interactions energy: -147.221 where: short stacking energy: -79.954 Base-Backbone interact. energy: -1.171 local terms energy: -99.394950 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -202.329228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.329228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.329228 (E_RNA) where: Base-Base interactions energy: -108.610 where: short stacking energy: -55.111 Base-Backbone interact. energy: -0.857 local terms energy: -93.497670 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -129.507569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.507569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.507569 (E_RNA) where: Base-Base interactions energy: -35.777 where: short stacking energy: -36.583 Base-Backbone interact. energy: -0.885 local terms energy: -92.845979 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: 4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -124.264925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.264925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.264925 (E_RNA) where: Base-Base interactions energy: -54.960 where: short stacking energy: -48.062 Base-Backbone interact. energy: -0.556 local terms energy: -68.835239 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: 2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -468.856310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.856310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.856310 (E_RNA) where: Base-Base interactions energy: -320.992 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.343 local terms energy: -147.521033 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -409.055708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.055708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.055708 (E_RNA) where: Base-Base interactions energy: -278.837 where: short stacking energy: -122.222 Base-Backbone interact. energy: 3.141 local terms energy: -133.359400 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -37.207 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: 263 Temperature: 1.028571 Total energy: -365.907744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.907744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.907744 (E_RNA) where: Base-Base interactions energy: -240.658 where: short stacking energy: -98.280 Base-Backbone interact. energy: -0.569 local terms energy: -124.681642 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -329.361416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.361416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.361416 (E_RNA) where: Base-Base interactions energy: -219.247 where: short stacking energy: -103.264 Base-Backbone interact. energy: -0.160 local terms energy: -109.954297 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -259.598849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.598849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.598849 (E_RNA) where: Base-Base interactions energy: -138.385 where: short stacking energy: -68.765 Base-Backbone interact. energy: 1.301 local terms energy: -122.514343 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -201.866444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.866444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.866444 (E_RNA) where: Base-Base interactions energy: -120.314 where: short stacking energy: -55.788 Base-Backbone interact. energy: 0.194 local terms energy: -85.175916 where: bonds (distance) C4'-P energy: -10.457 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -169.781758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.781758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.781758 (E_RNA) where: Base-Base interactions energy: -85.529 where: short stacking energy: -45.403 Base-Backbone interact. energy: 1.268 local terms energy: -85.521243 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -4.487 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: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -112.976283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.976283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.976283 (E_RNA) where: Base-Base interactions energy: -35.922 where: short stacking energy: -31.686 Base-Backbone interact. energy: -0.484 local terms energy: -76.570666 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -2.699 tors. eta vs tors. theta energy: 5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -466.852200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.852200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.852200 (E_RNA) where: Base-Base interactions energy: -319.666 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.116 local terms energy: -147.070024 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -408.910581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.910581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.910581 (E_RNA) where: Base-Base interactions energy: -274.509 where: short stacking energy: -121.534 Base-Backbone interact. energy: -0.322 local terms energy: -134.079817 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -29.917 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: 2 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -356.306597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.306597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.306597 (E_RNA) where: Base-Base interactions energy: -239.696 where: short stacking energy: -100.471 Base-Backbone interact. energy: 0.001 local terms energy: -116.612046 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -25.583 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: 6 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -343.799288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.799288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.799288 (E_RNA) where: Base-Base interactions energy: -211.338 where: short stacking energy: -95.911 Base-Backbone interact. energy: 0.234 local terms energy: -134.611082 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -243.838323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.838323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.838323 (E_RNA) where: Base-Base interactions energy: -146.331 where: short stacking energy: -72.238 Base-Backbone interact. energy: -1.801 local terms energy: -95.706441 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -14.666 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: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -226.866116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.866116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.866116 (E_RNA) where: Base-Base interactions energy: -137.200 where: short stacking energy: -60.260 Base-Backbone interact. energy: -0.572 local terms energy: -89.093943 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -174.502508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.502508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.502508 (E_RNA) where: Base-Base interactions energy: -81.162 where: short stacking energy: -44.874 Base-Backbone interact. energy: -0.302 local terms energy: -93.038003 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -14.397 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -122.024798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.024798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.024798 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -27.573 Base-Backbone interact. energy: 0.621 local terms energy: -84.318979 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: 6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -463.972257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.972257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.972257 (E_RNA) where: Base-Base interactions energy: -302.899 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.008 local terms energy: -161.065005 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -421.320302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.320302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.320302 (E_RNA) where: Base-Base interactions energy: -288.244 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.421 local terms energy: -132.655732 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -353.701352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.701352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.701352 (E_RNA) where: Base-Base interactions energy: -225.422 where: short stacking energy: -96.361 Base-Backbone interact. energy: -0.367 local terms energy: -127.913046 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -344.129236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.129236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.129236 (E_RNA) where: Base-Base interactions energy: -230.181 where: short stacking energy: -102.815 Base-Backbone interact. energy: -0.420 local terms energy: -113.528959 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -239.608477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.608477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.608477 (E_RNA) where: Base-Base interactions energy: -142.179 where: short stacking energy: -70.667 Base-Backbone interact. energy: 2.081 local terms energy: -99.509968 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -245.581312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.581312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.581312 (E_RNA) where: Base-Base interactions energy: -139.637 where: short stacking energy: -64.492 Base-Backbone interact. energy: -1.339 local terms energy: -104.605594 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -182.757973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.757973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.757973 (E_RNA) where: Base-Base interactions energy: -80.701 where: short stacking energy: -38.117 Base-Backbone interact. energy: -0.280 local terms energy: -101.776562 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: 3.209 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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -122.689966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.689966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.689966 (E_RNA) where: Base-Base interactions energy: -50.736 where: short stacking energy: -39.334 Base-Backbone interact. energy: -0.648 local terms energy: -71.306838 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -3.060 tors. eta vs tors. theta energy: 2.350 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: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -479.713235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.713235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.713235 (E_RNA) where: Base-Base interactions energy: -325.742 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.349 local terms energy: -153.622633 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -38.082 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: 1 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -438.239157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.239157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.239157 (E_RNA) where: Base-Base interactions energy: -293.676 where: short stacking energy: -122.736 Base-Backbone interact. energy: -1.914 local terms energy: -142.649093 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -350.608158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.608158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.608158 (E_RNA) where: Base-Base interactions energy: -215.284 where: short stacking energy: -108.544 Base-Backbone interact. energy: 0.057 local terms energy: -135.382073 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -358.198519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.198519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.198519 (E_RNA) where: Base-Base interactions energy: -219.337 where: short stacking energy: -88.890 Base-Backbone interact. energy: -0.538 local terms energy: -138.323080 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -31.235 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: 7 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -263.903758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.903758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.903758 (E_RNA) where: Base-Base interactions energy: -160.345 where: short stacking energy: -73.249 Base-Backbone interact. energy: -0.729 local terms energy: -102.830655 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -235.900262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.900262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.900262 (E_RNA) where: Base-Base interactions energy: -134.541 where: short stacking energy: -70.105 Base-Backbone interact. energy: 2.211 local terms energy: -103.569926 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -196.274656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.274656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.274656 (E_RNA) where: Base-Base interactions energy: -105.780 where: short stacking energy: -53.417 Base-Backbone interact. energy: 0.552 local terms energy: -91.047087 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -2.708 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -128.042614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.042614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.042614 (E_RNA) where: Base-Base interactions energy: -42.914 where: short stacking energy: -27.601 Base-Backbone interact. energy: 0.778 local terms energy: -85.906429 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: 1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -483.111549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.111549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.111549 (E_RNA) where: Base-Base interactions energy: -330.156 where: short stacking energy: -134.964 Base-Backbone interact. energy: -0.309 local terms energy: -152.646042 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -38.230 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: 267 Temperature: 0.964286 Total energy: -423.610200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.610200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.610200 (E_RNA) where: Base-Base interactions energy: -274.791 where: short stacking energy: -117.086 Base-Backbone interact. energy: -1.039 local terms energy: -147.779603 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -329.305648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.305648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.305648 (E_RNA) where: Base-Base interactions energy: -198.204 where: short stacking energy: -90.479 Base-Backbone interact. energy: -0.347 local terms energy: -130.980843 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -334.137391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.137391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.137391 (E_RNA) where: Base-Base interactions energy: -216.282 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.880 local terms energy: -116.974849 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -258.053276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.053276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.053276 (E_RNA) where: Base-Base interactions energy: -159.491 where: short stacking energy: -77.932 Base-Backbone interact. energy: 1.734 local terms energy: -100.295709 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -14.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -233.087832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.087832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.087832 (E_RNA) where: Base-Base interactions energy: -129.295 where: short stacking energy: -78.739 Base-Backbone interact. energy: -0.294 local terms energy: -103.498616 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -199.837405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.837405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.837405 (E_RNA) where: Base-Base interactions energy: -115.349 where: short stacking energy: -59.647 Base-Backbone interact. energy: 2.632 local terms energy: -87.120478 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -119.236759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.236759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.236759 (E_RNA) where: Base-Base interactions energy: -38.565 where: short stacking energy: -32.636 Base-Backbone interact. energy: -0.609 local terms energy: -80.062278 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: 0.821 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: 268 Temperature: 0.900000 Total energy: -472.190044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.190044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.190044 (E_RNA) where: Base-Base interactions energy: -312.294 where: short stacking energy: -136.948 Base-Backbone interact. energy: 0.025 local terms energy: -159.921674 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -432.108896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.108896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.108896 (E_RNA) where: Base-Base interactions energy: -293.777 where: short stacking energy: -124.450 Base-Backbone interact. energy: -0.644 local terms energy: -137.687760 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -368.636725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.636725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.636725 (E_RNA) where: Base-Base interactions energy: -224.628 where: short stacking energy: -106.664 Base-Backbone interact. energy: -1.443 local terms energy: -142.566339 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -338.512374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.512374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.512374 (E_RNA) where: Base-Base interactions energy: -211.828 where: short stacking energy: -107.366 Base-Backbone interact. energy: -1.243 local terms energy: -126.134769 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -265.582754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.582754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.582754 (E_RNA) where: Base-Base interactions energy: -148.169 where: short stacking energy: -84.676 Base-Backbone interact. energy: -0.112 local terms energy: -117.301514 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -241.374248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.374248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.374248 (E_RNA) where: Base-Base interactions energy: -137.718 where: short stacking energy: -71.941 Base-Backbone interact. energy: 1.955 local terms energy: -105.610663 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -212.891289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.891289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.891289 (E_RNA) where: Base-Base interactions energy: -125.455 where: short stacking energy: -68.425 Base-Backbone interact. energy: -0.809 local terms energy: -86.627602 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -7.742 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: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -113.232551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.232551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.232551 (E_RNA) where: Base-Base interactions energy: -30.374 where: short stacking energy: -29.619 Base-Backbone interact. energy: -0.424 local terms energy: -82.434439 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: 4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -459.992559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.992559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.992559 (E_RNA) where: Base-Base interactions energy: -305.031 where: short stacking energy: -132.309 Base-Backbone interact. energy: -0.111 local terms energy: -154.850209 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -429.387257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.387257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.387257 (E_RNA) where: Base-Base interactions energy: -301.664 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.453 local terms energy: -127.270676 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -32.556 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: 269 Temperature: 1.028571 Total energy: -383.571207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.571207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.571207 (E_RNA) where: Base-Base interactions energy: -258.784 where: short stacking energy: -111.539 Base-Backbone interact. energy: 6.809 local terms energy: -131.596315 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -309.166701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.166701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.166701 (E_RNA) where: Base-Base interactions energy: -191.052 where: short stacking energy: -85.679 Base-Backbone interact. energy: -0.712 local terms energy: -118.228501 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -243.771932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.771932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.771932 (E_RNA) where: Base-Base interactions energy: -140.852 where: short stacking energy: -65.110 Base-Backbone interact. energy: 0.093 local terms energy: -103.012860 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -11.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -240.132435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.132435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.132435 (E_RNA) where: Base-Base interactions energy: -140.197 where: short stacking energy: -64.269 Base-Backbone interact. energy: -0.418 local terms energy: -99.516978 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -6.417 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: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -177.807570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.807570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.807570 (E_RNA) where: Base-Base interactions energy: -83.302 where: short stacking energy: -48.761 Base-Backbone interact. energy: -0.451 local terms energy: -94.357588 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -96.568051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.568051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.568051 (E_RNA) where: Base-Base interactions energy: -40.644 where: short stacking energy: -32.840 Base-Backbone interact. energy: 1.222 local terms energy: -57.907538 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: 10.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -460.000063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.000063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.000063 (E_RNA) where: Base-Base interactions energy: -310.485 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.289 local terms energy: -149.226257 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -440.662051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.662051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.662051 (E_RNA) where: Base-Base interactions energy: -312.134 where: short stacking energy: -128.472 Base-Backbone interact. energy: -1.070 local terms energy: -127.457890 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -368.463461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.463461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.463461 (E_RNA) where: Base-Base interactions energy: -230.982 where: short stacking energy: -108.658 Base-Backbone interact. energy: -0.168 local terms energy: -137.313057 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -31.253 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: 6 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -304.685610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.685610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.685610 (E_RNA) where: Base-Base interactions energy: -181.874 where: short stacking energy: -87.354 Base-Backbone interact. energy: 0.870 local terms energy: -124.835973 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -15.940 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: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -256.042021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.042021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.042021 (E_RNA) where: Base-Base interactions energy: -160.793 where: short stacking energy: -64.735 Base-Backbone interact. energy: -0.304 local terms energy: -94.945280 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -236.723665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.723665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.723665 (E_RNA) where: Base-Base interactions energy: -136.381 where: short stacking energy: -62.238 Base-Backbone interact. energy: -0.419 local terms energy: -99.924024 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -171.499922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.499922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.499922 (E_RNA) where: Base-Base interactions energy: -76.293 where: short stacking energy: -35.075 Base-Backbone interact. energy: -1.832 local terms energy: -97.538062 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: 3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -121.125510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.125510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.125510 (E_RNA) where: Base-Base interactions energy: -40.097 where: short stacking energy: -30.313 Base-Backbone interact. energy: 1.475 local terms energy: -84.274860 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: 0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -477.982623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.982623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.982623 (E_RNA) where: Base-Base interactions energy: -322.528 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.232 local terms energy: -155.223135 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -436.135352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.135352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.135352 (E_RNA) where: Base-Base interactions energy: -305.899 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.302 local terms energy: -129.934203 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -16.579 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -353.269851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.269851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.269851 (E_RNA) where: Base-Base interactions energy: -232.670 where: short stacking energy: -112.908 Base-Backbone interact. energy: -0.328 local terms energy: -120.271580 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -303.985669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.985669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.985669 (E_RNA) where: Base-Base interactions energy: -184.773 where: short stacking energy: -69.064 Base-Backbone interact. energy: -0.209 local terms energy: -119.373581 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -263.671376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.671376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.671376 (E_RNA) where: Base-Base interactions energy: -156.386 where: short stacking energy: -69.400 Base-Backbone interact. energy: -0.586 local terms energy: -106.700089 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -256.021695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.021695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.021695 (E_RNA) where: Base-Base interactions energy: -149.967 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.391 local terms energy: -105.663152 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -18.608 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: 5 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -191.509645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.509645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.509645 (E_RNA) where: Base-Base interactions energy: -103.593 where: short stacking energy: -57.097 Base-Backbone interact. energy: 2.094 local terms energy: -90.010322 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -2.022 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: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -128.804256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.804256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.804256 (E_RNA) where: Base-Base interactions energy: -62.904 where: short stacking energy: -56.082 Base-Backbone interact. energy: -0.711 local terms energy: -65.188840 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -466.150979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.150979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.150979 (E_RNA) where: Base-Base interactions energy: -318.613 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.865 local terms energy: -146.672894 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -41.173 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: 272 Temperature: 0.964286 Total energy: -432.019706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.019706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.019706 (E_RNA) where: Base-Base interactions energy: -294.318 where: short stacking energy: -121.824 Base-Backbone interact. energy: -1.574 local terms energy: -136.128404 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -345.862439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.862439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.862439 (E_RNA) where: Base-Base interactions energy: -212.774 where: short stacking energy: -103.848 Base-Backbone interact. energy: -0.299 local terms energy: -133.252607 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -305.940055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.940055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.940055 (E_RNA) where: Base-Base interactions energy: -175.741 where: short stacking energy: -90.799 Base-Backbone interact. energy: -0.400 local terms energy: -129.799315 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -269.948146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.948146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.948146 (E_RNA) where: Base-Base interactions energy: -164.751 where: short stacking energy: -76.235 Base-Backbone interact. energy: -0.800 local terms energy: -104.397546 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -257.420846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.420846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.420846 (E_RNA) where: Base-Base interactions energy: -153.250 where: short stacking energy: -77.172 Base-Backbone interact. energy: 3.675 local terms energy: -107.845955 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -11.628 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: 272 Temperature: 1.285714 Total energy: -177.723582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.723582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.723582 (E_RNA) where: Base-Base interactions energy: -89.114 where: short stacking energy: -38.593 Base-Backbone interact. energy: -0.576 local terms energy: -88.645846 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: 2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -119.562761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.562761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.562761 (E_RNA) where: Base-Base interactions energy: -38.784 where: short stacking energy: -36.500 Base-Backbone interact. energy: 2.975 local terms energy: -83.754481 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -483.787636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.787636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.787636 (E_RNA) where: Base-Base interactions energy: -331.610 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.310 local terms energy: -151.867914 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -40.993 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: 1 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -426.410511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.410511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.410511 (E_RNA) where: Base-Base interactions energy: -281.660 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.593 local terms energy: -144.157523 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -345.521861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.521861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.521861 (E_RNA) where: Base-Base interactions energy: -222.437 where: short stacking energy: -93.046 Base-Backbone interact. energy: 0.797 local terms energy: -123.881384 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -25.114 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: 4 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -296.475592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.475592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.475592 (E_RNA) where: Base-Base interactions energy: -186.085 where: short stacking energy: -90.202 Base-Backbone interact. energy: -1.010 local terms energy: -109.381009 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -22.277 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: 6 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -274.135968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.135968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.135968 (E_RNA) where: Base-Base interactions energy: -171.955 where: short stacking energy: -83.023 Base-Backbone interact. energy: -1.829 local terms energy: -100.682877 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -251.898291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.898291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.898291 (E_RNA) where: Base-Base interactions energy: -151.771 where: short stacking energy: -65.522 Base-Backbone interact. energy: -0.060 local terms energy: -100.067485 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -196.303056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.303056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.303056 (E_RNA) where: Base-Base interactions energy: -116.712 where: short stacking energy: -52.174 Base-Backbone interact. energy: 3.862 local terms energy: -83.453557 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: 7.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -94.356596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.356596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.356596 (E_RNA) where: Base-Base interactions energy: -31.610 where: short stacking energy: -31.610 Base-Backbone interact. energy: 1.218 local terms energy: -63.964416 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: 11.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -471.869274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.869274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.869274 (E_RNA) where: Base-Base interactions energy: -312.941 where: short stacking energy: -140.039 Base-Backbone interact. energy: -0.083 local terms energy: -158.844794 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -18.513 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: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -413.643534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.643534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.643534 (E_RNA) where: Base-Base interactions energy: -276.592 where: short stacking energy: -113.712 Base-Backbone interact. energy: -1.040 local terms energy: -136.011720 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -364.952224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.952224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.952224 (E_RNA) where: Base-Base interactions energy: -226.199 where: short stacking energy: -102.139 Base-Backbone interact. energy: -0.767 local terms energy: -137.986744 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -296.566786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.566786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.566786 (E_RNA) where: Base-Base interactions energy: -183.373 where: short stacking energy: -78.614 Base-Backbone interact. energy: 1.155 local terms energy: -114.348847 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -290.204063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.204063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.204063 (E_RNA) where: Base-Base interactions energy: -174.060 where: short stacking energy: -81.308 Base-Backbone interact. energy: -0.810 local terms energy: -119.559996 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -247.038719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.038719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.038719 (E_RNA) where: Base-Base interactions energy: -146.330 where: short stacking energy: -55.019 Base-Backbone interact. energy: 0.901 local terms energy: -101.608934 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -183.011735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.011735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.011735 (E_RNA) where: Base-Base interactions energy: -109.823 where: short stacking energy: -52.307 Base-Backbone interact. energy: -0.676 local terms energy: -72.513541 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: 3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -122.673351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.673351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.673351 (E_RNA) where: Base-Base interactions energy: -44.024 where: short stacking energy: -35.883 Base-Backbone interact. energy: 0.917 local terms energy: -80.337750 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: 2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -473.000938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.000938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.000938 (E_RNA) where: Base-Base interactions energy: -323.898 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.060 local terms energy: -149.042532 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -417.302292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.302292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.302292 (E_RNA) where: Base-Base interactions energy: -279.512 where: short stacking energy: -113.127 Base-Backbone interact. energy: -1.304 local terms energy: -136.486601 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -383.943279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.943279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.943279 (E_RNA) where: Base-Base interactions energy: -243.786 where: short stacking energy: -110.486 Base-Backbone interact. energy: -0.435 local terms energy: -140.010727 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -288.135238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.135238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.135238 (E_RNA) where: Base-Base interactions energy: -171.495 where: short stacking energy: -70.355 Base-Backbone interact. energy: -0.549 local terms energy: -116.090719 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -13.814 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: 6 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -282.944066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.944066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.944066 (E_RNA) where: Base-Base interactions energy: -170.092 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.888 local terms energy: -113.842434 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -246.884705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.884705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.884705 (E_RNA) where: Base-Base interactions energy: -148.122 where: short stacking energy: -64.830 Base-Backbone interact. energy: 0.184 local terms energy: -98.962179 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -172.511354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.511354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.511354 (E_RNA) where: Base-Base interactions energy: -82.175 where: short stacking energy: -39.330 Base-Backbone interact. energy: -1.083 local terms energy: -89.253358 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: 5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -112.291312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.291312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.291312 (E_RNA) where: Base-Base interactions energy: -31.274 where: short stacking energy: -29.053 Base-Backbone interact. energy: -0.192 local terms energy: -81.047039 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: 1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -443.379990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.379990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.379990 (E_RNA) where: Base-Base interactions energy: -300.259 where: short stacking energy: -123.477 Base-Backbone interact. energy: -1.055 local terms energy: -142.065931 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -35.483 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: 8 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -463.073216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.073216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.073216 (E_RNA) where: Base-Base interactions energy: -314.590 where: short stacking energy: -133.058 Base-Backbone interact. energy: 0.182 local terms energy: -148.665574 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -383.318737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.318737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.318737 (E_RNA) where: Base-Base interactions energy: -248.558 where: short stacking energy: -100.368 Base-Backbone interact. energy: -1.330 local terms energy: -133.430948 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -268.752017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.752017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.752017 (E_RNA) where: Base-Base interactions energy: -163.470 where: short stacking energy: -64.247 Base-Backbone interact. energy: 0.139 local terms energy: -105.421745 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -272.919599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.919599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.919599 (E_RNA) where: Base-Base interactions energy: -155.068 where: short stacking energy: -76.949 Base-Backbone interact. energy: -2.725 local terms energy: -115.126507 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -243.191869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.191869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.191869 (E_RNA) where: Base-Base interactions energy: -159.034 where: short stacking energy: -73.573 Base-Backbone interact. energy: -0.797 local terms energy: -84.766923 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -207.986242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.986242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.986242 (E_RNA) where: Base-Base interactions energy: -118.646 where: short stacking energy: -67.245 Base-Backbone interact. energy: 0.334 local terms energy: -89.674211 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -9.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -106.927286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.927286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.927286 (E_RNA) where: Base-Base interactions energy: -36.550 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.762 local terms energy: -69.615218 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: 5.854 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: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -442.872347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.872347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.872347 (E_RNA) where: Base-Base interactions energy: -299.645 where: short stacking energy: -120.677 Base-Backbone interact. energy: 0.105 local terms energy: -143.331929 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -458.513786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.513786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.513786 (E_RNA) where: Base-Base interactions energy: -317.892 where: short stacking energy: -134.242 Base-Backbone interact. energy: -0.030 local terms energy: -141.491526 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.765 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: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -362.722748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.722748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.722748 (E_RNA) where: Base-Base interactions energy: -229.852 where: short stacking energy: -108.046 Base-Backbone interact. energy: -0.074 local terms energy: -132.797386 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -289.980769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.980769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.980769 (E_RNA) where: Base-Base interactions energy: -164.294 where: short stacking energy: -83.317 Base-Backbone interact. energy: -2.411 local terms energy: -123.275475 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -21.339 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: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -256.474868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.474868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.474868 (E_RNA) where: Base-Base interactions energy: -156.553 where: short stacking energy: -75.995 Base-Backbone interact. energy: 0.387 local terms energy: -100.308217 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -253.585151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.585151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.585151 (E_RNA) where: Base-Base interactions energy: -147.859 where: short stacking energy: -64.006 Base-Backbone interact. energy: 0.342 local terms energy: -106.068436 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -184.235856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.235856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.235856 (E_RNA) where: Base-Base interactions energy: -94.983 where: short stacking energy: -46.851 Base-Backbone interact. energy: -0.696 local terms energy: -88.557045 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -113.360109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.360109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.360109 (E_RNA) where: Base-Base interactions energy: -30.848 where: short stacking energy: -27.826 Base-Backbone interact. energy: 1.947 local terms energy: -84.459521 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: 4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -492.380957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.380957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.380957 (E_RNA) where: Base-Base interactions energy: -336.022 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.406 local terms energy: -156.047602 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -423.557843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.557843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.557843 (E_RNA) where: Base-Base interactions energy: -293.217 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.128 local terms energy: -130.212516 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -25.499 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: 2 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -374.264517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.264517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.264517 (E_RNA) where: Base-Base interactions energy: -232.615 where: short stacking energy: -115.400 Base-Backbone interact. energy: -0.071 local terms energy: -141.578711 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -33.631 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: 4 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -290.714191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.714191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.714191 (E_RNA) where: Base-Base interactions energy: -177.086 where: short stacking energy: -85.401 Base-Backbone interact. energy: -0.062 local terms energy: -113.565889 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -254.659674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.659674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.659674 (E_RNA) where: Base-Base interactions energy: -149.528 where: short stacking energy: -71.266 Base-Backbone interact. energy: -0.323 local terms energy: -104.808200 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -10.705 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: 6 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -264.294975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.294975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.294975 (E_RNA) where: Base-Base interactions energy: -158.455 where: short stacking energy: -74.908 Base-Backbone interact. energy: -1.066 local terms energy: -104.774034 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -205.275937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.275937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.275937 (E_RNA) where: Base-Base interactions energy: -111.197 where: short stacking energy: -64.642 Base-Backbone interact. energy: 0.041 local terms energy: -94.120588 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -108.230326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.230326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.230326 (E_RNA) where: Base-Base interactions energy: -36.636 where: short stacking energy: -29.291 Base-Backbone interact. energy: -0.539 local terms energy: -71.819676 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -6.524 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: 11.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -485.459341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.459341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.459341 (E_RNA) where: Base-Base interactions energy: -333.495 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.485 local terms energy: -153.498704 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -19.515 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: 2.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -421.682985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.682985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.682985 (E_RNA) where: Base-Base interactions energy: -285.466 where: short stacking energy: -124.361 Base-Backbone interact. energy: -0.127 local terms energy: -136.090393 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -370.120487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.120487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.120487 (E_RNA) where: Base-Base interactions energy: -236.997 where: short stacking energy: -116.973 Base-Backbone interact. energy: -1.678 local terms energy: -132.140369 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -287.997617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.997617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.997617 (E_RNA) where: Base-Base interactions energy: -169.770 where: short stacking energy: -80.472 Base-Backbone interact. energy: -0.111 local terms energy: -118.115849 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -287.530297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.530297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.530297 (E_RNA) where: Base-Base interactions energy: -182.892 where: short stacking energy: -76.294 Base-Backbone interact. energy: -0.817 local terms energy: -103.821708 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -213.821617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.821617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.821617 (E_RNA) where: Base-Base interactions energy: -111.801 where: short stacking energy: -50.508 Base-Backbone interact. energy: -0.147 local terms energy: -102.632060 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -265.307502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.307502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.307502 (E_RNA) where: Base-Base interactions energy: -160.063 where: short stacking energy: -55.187 Base-Backbone interact. energy: -2.550 local terms energy: -103.004981 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -116.784328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.784328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.784328 (E_RNA) where: Base-Base interactions energy: -41.198 where: short stacking energy: -35.929 Base-Backbone interact. energy: -0.013 local terms energy: -75.573732 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: 6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -469.614926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.614926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.614926 (E_RNA) where: Base-Base interactions energy: -321.647 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.155 local terms energy: -147.813231 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -406.559329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.559329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.559329 (E_RNA) where: Base-Base interactions energy: -277.046 where: short stacking energy: -114.325 Base-Backbone interact. energy: 0.304 local terms energy: -129.817111 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -25.652 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: 2 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -369.929929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.929929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.929929 (E_RNA) where: Base-Base interactions energy: -231.429 where: short stacking energy: -109.082 Base-Backbone interact. energy: -0.184 local terms energy: -138.316741 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -282.873885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.873885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.873885 (E_RNA) where: Base-Base interactions energy: -170.195 where: short stacking energy: -82.555 Base-Backbone interact. energy: -0.315 local terms energy: -112.699066 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -274.674576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.674576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.674576 (E_RNA) where: Base-Base interactions energy: -180.242 where: short stacking energy: -74.104 Base-Backbone interact. energy: -0.515 local terms energy: -93.917865 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -3.868 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: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -207.654816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.654816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.654816 (E_RNA) where: Base-Base interactions energy: -109.287 where: short stacking energy: -51.053 Base-Backbone interact. energy: 1.319 local terms energy: -99.687314 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -263.283850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.283850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.283850 (E_RNA) where: Base-Base interactions energy: -147.091 where: short stacking energy: -73.217 Base-Backbone interact. energy: 1.620 local terms energy: -117.812578 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -116.890517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.890517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.890517 (E_RNA) where: Base-Base interactions energy: -39.553 where: short stacking energy: -29.945 Base-Backbone interact. energy: -1.016 local terms energy: -76.322040 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: 10.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -467.058348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.058348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.058348 (E_RNA) where: Base-Base interactions energy: -321.404 where: short stacking energy: -129.795 Base-Backbone interact. energy: -0.438 local terms energy: -145.215867 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -377.308385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.308385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.308385 (E_RNA) where: Base-Base interactions energy: -238.494 where: short stacking energy: -112.715 Base-Backbone interact. energy: -0.689 local terms energy: -138.124809 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -412.430471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.430471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.430471 (E_RNA) where: Base-Base interactions energy: -281.554 where: short stacking energy: -117.381 Base-Backbone interact. energy: -0.190 local terms energy: -130.686168 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -270.542848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.542848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.542848 (E_RNA) where: Base-Base interactions energy: -163.722 where: short stacking energy: -72.543 Base-Backbone interact. energy: -0.093 local terms energy: -106.727932 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -263.288728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.288728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.288728 (E_RNA) where: Base-Base interactions energy: -152.650 where: short stacking energy: -69.137 Base-Backbone interact. energy: -1.060 local terms energy: -109.848301 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -251.833287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.833287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.833287 (E_RNA) where: Base-Base interactions energy: -158.650 where: short stacking energy: -69.126 Base-Backbone interact. energy: -0.694 local terms energy: -92.489169 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -187.390016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.390016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.390016 (E_RNA) where: Base-Base interactions energy: -95.405 where: short stacking energy: -47.827 Base-Backbone interact. energy: -0.850 local terms energy: -91.504691 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: 5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -111.804075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.804075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.804075 (E_RNA) where: Base-Base interactions energy: -37.884 where: short stacking energy: -32.545 Base-Backbone interact. energy: -0.639 local terms energy: -73.281592 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: 8.942 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: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -397.688944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.688944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.688944 (E_RNA) where: Base-Base interactions energy: -250.872 where: short stacking energy: -127.018 Base-Backbone interact. energy: -0.733 local terms energy: -146.084367 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -438.955798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.955798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.955798 (E_RNA) where: Base-Base interactions energy: -320.660 where: short stacking energy: -132.411 Base-Backbone interact. energy: 4.065 local terms energy: -122.808600 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -414.767594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.767594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.767594 (E_RNA) where: Base-Base interactions energy: -271.070 where: short stacking energy: -117.878 Base-Backbone interact. energy: 0.676 local terms energy: -144.373449 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -278.241094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.241094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.241094 (E_RNA) where: Base-Base interactions energy: -161.612 where: short stacking energy: -70.438 Base-Backbone interact. energy: -1.094 local terms energy: -115.708585 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -263.398314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.398314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.398314 (E_RNA) where: Base-Base interactions energy: -159.907 where: short stacking energy: -72.287 Base-Backbone interact. energy: 0.414 local terms energy: -103.904920 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -15.058 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -240.069030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.069030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.069030 (E_RNA) where: Base-Base interactions energy: -141.701 where: short stacking energy: -70.733 Base-Backbone interact. energy: -0.258 local terms energy: -98.190171 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -199.034469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.034469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.034469 (E_RNA) where: Base-Base interactions energy: -103.819 where: short stacking energy: -58.595 Base-Backbone interact. energy: -0.832 local terms energy: -94.383501 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: 0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -114.921773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.921773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.921773 (E_RNA) where: Base-Base interactions energy: -38.447 where: short stacking energy: -28.731 Base-Backbone interact. energy: 4.461 local terms energy: -80.935561 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -20.340 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -402.150064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.150064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.150064 (E_RNA) where: Base-Base interactions energy: -265.425 where: short stacking energy: -119.382 Base-Backbone interact. energy: -0.775 local terms energy: -135.949525 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -31.458 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: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -440.760823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.760823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.760823 (E_RNA) where: Base-Base interactions energy: -294.738 where: short stacking energy: -127.399 Base-Backbone interact. energy: 0.650 local terms energy: -146.672528 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -436.992839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.992839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.992839 (E_RNA) where: Base-Base interactions energy: -313.812 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.167 local terms energy: -123.013657 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -35.362 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: 7 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -284.311187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.311187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.311187 (E_RNA) where: Base-Base interactions energy: -172.953 where: short stacking energy: -73.080 Base-Backbone interact. energy: -0.782 local terms energy: -110.576414 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -264.879734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.879734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.879734 (E_RNA) where: Base-Base interactions energy: -157.586 where: short stacking energy: -68.391 Base-Backbone interact. energy: -0.411 local terms energy: -106.883382 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -223.117328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.117328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.117328 (E_RNA) where: Base-Base interactions energy: -136.912 where: short stacking energy: -63.286 Base-Backbone interact. energy: -0.131 local terms energy: -86.073792 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -11.163 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -185.579871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.579871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.579871 (E_RNA) where: Base-Base interactions energy: -96.781 where: short stacking energy: -53.763 Base-Backbone interact. energy: -0.421 local terms energy: -88.377693 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -2.530 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: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -110.849815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.849815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.849815 (E_RNA) where: Base-Base interactions energy: -48.901 where: short stacking energy: -41.919 Base-Backbone interact. energy: 3.446 local terms energy: -65.394817 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: 9.973 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: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -450.446476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.446476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.446476 (E_RNA) where: Base-Base interactions energy: -305.479 where: short stacking energy: -126.394 Base-Backbone interact. energy: -1.258 local terms energy: -143.709962 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -393.255091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.255091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.255091 (E_RNA) where: Base-Base interactions energy: -259.748 where: short stacking energy: -121.424 Base-Backbone interact. energy: -0.092 local terms energy: -133.414230 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -428.649246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.649246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.649246 (E_RNA) where: Base-Base interactions energy: -285.772 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.056 local terms energy: -142.821126 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -286.294484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.294484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.294484 (E_RNA) where: Base-Base interactions energy: -169.335 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.427 local terms energy: -116.626336 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -18.636 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: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -265.218495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.218495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.218495 (E_RNA) where: Base-Base interactions energy: -150.181 where: short stacking energy: -71.216 Base-Backbone interact. energy: -0.768 local terms energy: -114.270185 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -214.400243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.400243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.400243 (E_RNA) where: Base-Base interactions energy: -129.190 where: short stacking energy: -55.735 Base-Backbone interact. energy: 4.862 local terms energy: -90.072357 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -208.834147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.834147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.834147 (E_RNA) where: Base-Base interactions energy: -125.057 where: short stacking energy: -59.382 Base-Backbone interact. energy: -0.375 local terms energy: -83.402016 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -117.142239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.142239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.142239 (E_RNA) where: Base-Base interactions energy: -31.841 where: short stacking energy: -31.378 Base-Backbone interact. energy: -1.224 local terms energy: -84.077259 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: 1.846 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: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -459.573128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.573128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.573128 (E_RNA) where: Base-Base interactions energy: -306.629 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.489 local terms energy: -152.454980 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -428.897506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.897506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.897506 (E_RNA) where: Base-Base interactions energy: -291.773 where: short stacking energy: -131.128 Base-Backbone interact. energy: -0.397 local terms energy: -136.727338 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -376.936009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.936009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.936009 (E_RNA) where: Base-Base interactions energy: -239.351 where: short stacking energy: -109.464 Base-Backbone interact. energy: -0.064 local terms energy: -137.521012 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -312.995438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.995438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.995438 (E_RNA) where: Base-Base interactions energy: -184.132 where: short stacking energy: -98.186 Base-Backbone interact. energy: -1.569 local terms energy: -127.294515 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -270.300843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.300843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.300843 (E_RNA) where: Base-Base interactions energy: -172.764 where: short stacking energy: -72.216 Base-Backbone interact. energy: -0.682 local terms energy: -98.089745 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -202.191412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.191412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.191412 (E_RNA) where: Base-Base interactions energy: -114.459 where: short stacking energy: -53.830 Base-Backbone interact. energy: -0.801 local terms energy: -88.808035 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: 1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -216.834936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.834936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.834936 (E_RNA) where: Base-Base interactions energy: -125.858 where: short stacking energy: -68.434 Base-Backbone interact. energy: -0.085 local terms energy: -90.891433 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -127.835893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.835893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.835893 (E_RNA) where: Base-Base interactions energy: -50.728 where: short stacking energy: -37.746 Base-Backbone interact. energy: -0.368 local terms energy: -76.740802 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: 4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -441.313472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.313472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.313472 (E_RNA) where: Base-Base interactions energy: -291.078 where: short stacking energy: -121.456 Base-Backbone interact. energy: -0.058 local terms energy: -150.517889 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -443.338223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.338223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.338223 (E_RNA) where: Base-Base interactions energy: -296.603 where: short stacking energy: -116.063 Base-Backbone interact. energy: -1.097 local terms energy: -145.637628 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -372.863094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.863094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.863094 (E_RNA) where: Base-Base interactions energy: -239.586 where: short stacking energy: -103.743 Base-Backbone interact. energy: 1.286 local terms energy: -134.563010 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -28.239 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: 6 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -307.427593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.427593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.427593 (E_RNA) where: Base-Base interactions energy: -184.940 where: short stacking energy: -80.086 Base-Backbone interact. energy: 0.317 local terms energy: -122.805038 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -269.350320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.350320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.350320 (E_RNA) where: Base-Base interactions energy: -156.488 where: short stacking energy: -62.840 Base-Backbone interact. energy: 0.856 local terms energy: -113.717471 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -200.776104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.776104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.776104 (E_RNA) where: Base-Base interactions energy: -116.190 where: short stacking energy: -54.070 Base-Backbone interact. energy: -0.612 local terms energy: -84.752649 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -214.614899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.614899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.614899 (E_RNA) where: Base-Base interactions energy: -114.927 where: short stacking energy: -47.231 Base-Backbone interact. energy: -1.354 local terms energy: -98.334262 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -17.087 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: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -112.584267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.584267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.584267 (E_RNA) where: Base-Base interactions energy: -36.625 where: short stacking energy: -23.480 Base-Backbone interact. energy: -1.100 local terms energy: -74.858987 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: 15.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -452.237568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.237568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.237568 (E_RNA) where: Base-Base interactions energy: -309.537 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.176 local terms energy: -142.524393 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -35.398 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: 1 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -467.188966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.188966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.188966 (E_RNA) where: Base-Base interactions energy: -320.768 where: short stacking energy: -129.723 Base-Backbone interact. energy: -0.206 local terms energy: -146.214391 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.837 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: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -373.473893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.473893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.473893 (E_RNA) where: Base-Base interactions energy: -233.979 where: short stacking energy: -105.459 Base-Backbone interact. energy: -1.585 local terms energy: -137.910141 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -310.433082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.433082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.433082 (E_RNA) where: Base-Base interactions energy: -188.983 where: short stacking energy: -95.157 Base-Backbone interact. energy: -0.383 local terms energy: -122.014495 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -23.522 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: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -275.934995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.934995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.934995 (E_RNA) where: Base-Base interactions energy: -176.551 where: short stacking energy: -68.601 Base-Backbone interact. energy: -0.548 local terms energy: -98.835368 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -3.146 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: 4 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -235.615333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.615333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.615333 (E_RNA) where: Base-Base interactions energy: -135.453 where: short stacking energy: -74.687 Base-Backbone interact. energy: 0.179 local terms energy: -100.341051 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -197.013726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.013726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.013726 (E_RNA) where: Base-Base interactions energy: -107.743 where: short stacking energy: -44.709 Base-Backbone interact. energy: -0.384 local terms energy: -88.886761 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -105.696388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.696388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.696388 (E_RNA) where: Base-Base interactions energy: -41.967 where: short stacking energy: -40.305 Base-Backbone interact. energy: -0.850 local terms energy: -62.879372 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: 2.837 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: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -453.272817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.272817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.272817 (E_RNA) where: Base-Base interactions energy: -308.757 where: short stacking energy: -139.013 Base-Backbone interact. energy: 0.165 local terms energy: -144.681445 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -444.459949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.459949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.459949 (E_RNA) where: Base-Base interactions energy: -309.006 where: short stacking energy: -133.089 Base-Backbone interact. energy: -0.175 local terms energy: -135.279214 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -305.571101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.571101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.571101 (E_RNA) where: Base-Base interactions energy: -179.519 where: short stacking energy: -77.235 Base-Backbone interact. energy: -0.606 local terms energy: -125.446732 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -348.717854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.717854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.717854 (E_RNA) where: Base-Base interactions energy: -231.157 where: short stacking energy: -109.167 Base-Backbone interact. energy: 0.570 local terms energy: -118.131816 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -288.707636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.707636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.707636 (E_RNA) where: Base-Base interactions energy: -185.784 where: short stacking energy: -71.344 Base-Backbone interact. energy: -0.751 local terms energy: -102.172830 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -17.657 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -247.335243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.335243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.335243 (E_RNA) where: Base-Base interactions energy: -138.349 where: short stacking energy: -74.065 Base-Backbone interact. energy: 0.331 local terms energy: -109.317202 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -12.496 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: 288 Temperature: 1.285714 Total energy: -209.751159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.751159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.751159 (E_RNA) where: Base-Base interactions energy: -119.665 where: short stacking energy: -63.604 Base-Backbone interact. energy: 1.205 local terms energy: -91.290580 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -118.920884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.920884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.920884 (E_RNA) where: Base-Base interactions energy: -36.612 where: short stacking energy: -24.350 Base-Backbone interact. energy: 2.370 local terms energy: -84.678617 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -432.737220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.737220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.737220 (E_RNA) where: Base-Base interactions energy: -293.025 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.179 local terms energy: -139.532914 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -437.670235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.670235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.670235 (E_RNA) where: Base-Base interactions energy: -305.269 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.670 local terms energy: -131.731761 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -34.870 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: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -305.674119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.674119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.674119 (E_RNA) where: Base-Base interactions energy: -189.180 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.822 local terms energy: -115.671509 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -16.840 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: 2 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -362.030252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.030252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.030252 (E_RNA) where: Base-Base interactions energy: -233.018 where: short stacking energy: -108.639 Base-Backbone interact. energy: -1.045 local terms energy: -129.090140 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -279.910302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.910302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.910302 (E_RNA) where: Base-Base interactions energy: -189.684 where: short stacking energy: -75.574 Base-Backbone interact. energy: -0.744 local terms energy: -89.482702 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -0.022 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: 4 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -260.937408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.937408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.937408 (E_RNA) where: Base-Base interactions energy: -149.012 where: short stacking energy: -78.592 Base-Backbone interact. energy: 1.166 local terms energy: -113.091456 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -208.759520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.759520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.759520 (E_RNA) where: Base-Base interactions energy: -112.301 where: short stacking energy: -56.480 Base-Backbone interact. energy: 1.278 local terms energy: -97.736099 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -122.903778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.903778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.903778 (E_RNA) where: Base-Base interactions energy: -40.839 where: short stacking energy: -33.692 Base-Backbone interact. energy: -0.422 local terms energy: -81.643116 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: 5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -469.974411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.974411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.974411 (E_RNA) where: Base-Base interactions energy: -316.577 where: short stacking energy: -140.055 Base-Backbone interact. energy: -0.130 local terms energy: -153.267679 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -418.360001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.360001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.360001 (E_RNA) where: Base-Base interactions energy: -285.155 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.095 local terms energy: -133.110012 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -368.357333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.357333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.357333 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -112.527 Base-Backbone interact. energy: 0.309 local terms energy: -130.091087 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -296.713571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.713571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.713571 (E_RNA) where: Base-Base interactions energy: -176.537 where: short stacking energy: -74.355 Base-Backbone interact. energy: -1.569 local terms energy: -118.607137 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -286.068516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.068516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.068516 (E_RNA) where: Base-Base interactions energy: -181.329 where: short stacking energy: -81.312 Base-Backbone interact. energy: -0.300 local terms energy: -104.438681 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -12.118 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: 4 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -230.141620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.141620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.141620 (E_RNA) where: Base-Base interactions energy: -128.268 where: short stacking energy: -59.737 Base-Backbone interact. energy: -0.456 local terms energy: -101.418055 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -170.157221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.157221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.157221 (E_RNA) where: Base-Base interactions energy: -79.870 where: short stacking energy: -28.183 Base-Backbone interact. energy: 0.080 local terms energy: -90.366907 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: 1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -139.768353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.768353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.768353 (E_RNA) where: Base-Base interactions energy: -48.368 where: short stacking energy: -37.893 Base-Backbone interact. energy: -0.148 local terms energy: -91.251897 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -2.083 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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -478.170708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.170708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.170708 (E_RNA) where: Base-Base interactions energy: -328.169 where: short stacking energy: -138.515 Base-Backbone interact. energy: -1.011 local terms energy: -148.990787 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -410.709685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.709685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.709685 (E_RNA) where: Base-Base interactions energy: -281.667 where: short stacking energy: -108.965 Base-Backbone interact. energy: -1.391 local terms energy: -127.652081 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -373.588217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.588217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.588217 (E_RNA) where: Base-Base interactions energy: -232.830 where: short stacking energy: -120.255 Base-Backbone interact. energy: 0.798 local terms energy: -141.556165 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -301.741030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.741030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.741030 (E_RNA) where: Base-Base interactions energy: -199.868 where: short stacking energy: -87.167 Base-Backbone interact. energy: -0.605 local terms energy: -101.267562 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -281.874067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.874067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.874067 (E_RNA) where: Base-Base interactions energy: -168.853 where: short stacking energy: -77.971 Base-Backbone interact. energy: 0.132 local terms energy: -113.153894 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -270.180516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.180516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.180516 (E_RNA) where: Base-Base interactions energy: -150.008 where: short stacking energy: -68.430 Base-Backbone interact. energy: -0.205 local terms energy: -119.967659 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -15.334 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: 5 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -180.614033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.614033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.614033 (E_RNA) where: Base-Base interactions energy: -85.547 where: short stacking energy: -35.218 Base-Backbone interact. energy: -0.465 local terms energy: -96.433378 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -146.326771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.326771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.326771 (E_RNA) where: Base-Base interactions energy: -55.419 where: short stacking energy: -39.146 Base-Backbone interact. energy: -0.291 local terms energy: -90.616917 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -13.176 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: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -480.905631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.905631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.905631 (E_RNA) where: Base-Base interactions energy: -330.509 where: short stacking energy: -135.352 Base-Backbone interact. energy: -0.347 local terms energy: -150.049311 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -39.623 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: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -423.861372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.861372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.861372 (E_RNA) where: Base-Base interactions energy: -291.083 where: short stacking energy: -118.125 Base-Backbone interact. energy: -1.733 local terms energy: -131.044740 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -356.808332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.808332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.808332 (E_RNA) where: Base-Base interactions energy: -230.507 where: short stacking energy: -97.485 Base-Backbone interact. energy: -0.194 local terms energy: -126.107128 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -321.267877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.267877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.267877 (E_RNA) where: Base-Base interactions energy: -209.596 where: short stacking energy: -79.373 Base-Backbone interact. energy: -1.190 local terms energy: -110.481500 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -283.967670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.967670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.967670 (E_RNA) where: Base-Base interactions energy: -186.798 where: short stacking energy: -90.671 Base-Backbone interact. energy: -0.111 local terms energy: -97.058768 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -248.262354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.262354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.262354 (E_RNA) where: Base-Base interactions energy: -134.951 where: short stacking energy: -61.768 Base-Backbone interact. energy: -0.505 local terms energy: -114.735800 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -196.639990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.639990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.639990 (E_RNA) where: Base-Base interactions energy: -102.778 where: short stacking energy: -45.171 Base-Backbone interact. energy: 1.063 local terms energy: -94.925200 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -1.916 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: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -136.906109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.906109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.906109 (E_RNA) where: Base-Base interactions energy: -53.635 where: short stacking energy: -51.937 Base-Backbone interact. energy: -0.149 local terms energy: -83.421151 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -479.882149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.882149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.882149 (E_RNA) where: Base-Base interactions energy: -323.389 where: short stacking energy: -137.017 Base-Backbone interact. energy: 1.158 local terms energy: -157.650690 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -37.594 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: 1 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -409.189231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.189231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.189231 (E_RNA) where: Base-Base interactions energy: -265.794 where: short stacking energy: -95.913 Base-Backbone interact. energy: -0.501 local terms energy: -142.893920 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -364.547322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.547322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.547322 (E_RNA) where: Base-Base interactions energy: -224.072 where: short stacking energy: -103.790 Base-Backbone interact. energy: -0.735 local terms energy: -139.740211 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -280.553756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.553756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.553756 (E_RNA) where: Base-Base interactions energy: -166.596 where: short stacking energy: -71.590 Base-Backbone interact. energy: -2.104 local terms energy: -111.853779 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -294.303539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.303539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.303539 (E_RNA) where: Base-Base interactions energy: -189.449 where: short stacking energy: -83.887 Base-Backbone interact. energy: -1.126 local terms energy: -103.727756 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -17.176 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: 4 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -244.430682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.430682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.430682 (E_RNA) where: Base-Base interactions energy: -130.971 where: short stacking energy: -74.821 Base-Backbone interact. energy: -0.426 local terms energy: -113.032884 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -188.248973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.248973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.248973 (E_RNA) where: Base-Base interactions energy: -102.307 where: short stacking energy: -55.740 Base-Backbone interact. energy: -0.409 local terms energy: -85.532221 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: 0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -128.225019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.225019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.225019 (E_RNA) where: Base-Base interactions energy: -37.368 where: short stacking energy: -28.655 Base-Backbone interact. energy: -0.831 local terms energy: -90.026095 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: 5.020 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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -470.166579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.166579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.166579 (E_RNA) where: Base-Base interactions energy: -322.411 where: short stacking energy: -140.021 Base-Backbone interact. energy: 0.479 local terms energy: -148.234483 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -38.215 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: 1 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -427.530351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.530351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.530351 (E_RNA) where: Base-Base interactions energy: -291.936 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.969 local terms energy: -134.625767 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -367.833564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.833564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.833564 (E_RNA) where: Base-Base interactions energy: -238.640 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.797 local terms energy: -128.396455 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -32.625 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: 6 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -304.255042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.255042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.255042 (E_RNA) where: Base-Base interactions energy: -181.928 where: short stacking energy: -90.568 Base-Backbone interact. energy: -0.572 local terms energy: -121.754837 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -17.544 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: 7 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -303.780118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.780118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.780118 (E_RNA) where: Base-Base interactions energy: -196.168 where: short stacking energy: -90.281 Base-Backbone interact. energy: -0.025 local terms energy: -107.586485 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -12.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -234.456107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.456107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.456107 (E_RNA) where: Base-Base interactions energy: -139.168 where: short stacking energy: -72.199 Base-Backbone interact. energy: -0.620 local terms energy: -96.145346 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -207.052375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.052375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.052375 (E_RNA) where: Base-Base interactions energy: -117.104 where: short stacking energy: -64.542 Base-Backbone interact. energy: 0.872 local terms energy: -91.277648 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -117.631877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.631877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.631877 (E_RNA) where: Base-Base interactions energy: -45.581 where: short stacking energy: -45.197 Base-Backbone interact. energy: 0.652 local terms energy: -72.703699 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: 3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -464.953234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.953234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.953234 (E_RNA) where: Base-Base interactions energy: -328.117 where: short stacking energy: -136.610 Base-Backbone interact. energy: 5.611 local terms energy: -142.446748 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -424.236770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.236770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.236770 (E_RNA) where: Base-Base interactions energy: -289.031 where: short stacking energy: -130.475 Base-Backbone interact. energy: -0.058 local terms energy: -135.147801 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -375.757071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.757071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.757071 (E_RNA) where: Base-Base interactions energy: -234.386 where: short stacking energy: -112.244 Base-Backbone interact. energy: -1.677 local terms energy: -139.694127 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -301.741141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.741141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.741141 (E_RNA) where: Base-Base interactions energy: -189.095 where: short stacking energy: -90.014 Base-Backbone interact. energy: -1.155 local terms energy: -111.491103 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -287.660373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.660373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.660373 (E_RNA) where: Base-Base interactions energy: -188.316 where: short stacking energy: -71.738 Base-Backbone interact. energy: -0.539 local terms energy: -98.805599 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -6.861 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: 295 Temperature: 1.221429 Total energy: -233.548794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.548794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.548794 (E_RNA) where: Base-Base interactions energy: -132.495 where: short stacking energy: -49.596 Base-Backbone interact. energy: -0.120 local terms energy: -100.933765 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -196.734947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.734947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.734947 (E_RNA) where: Base-Base interactions energy: -97.242 where: short stacking energy: -47.572 Base-Backbone interact. energy: -0.263 local terms energy: -99.229092 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -128.764108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.764108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.764108 (E_RNA) where: Base-Base interactions energy: -42.447 where: short stacking energy: -38.597 Base-Backbone interact. energy: -0.534 local terms energy: -85.783064 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -462.706113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.706113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.706113 (E_RNA) where: Base-Base interactions energy: -319.340 where: short stacking energy: -132.555 Base-Backbone interact. energy: -0.180 local terms energy: -143.185650 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -424.368058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.368058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.368058 (E_RNA) where: Base-Base interactions energy: -283.371 where: short stacking energy: -119.652 Base-Backbone interact. energy: -1.281 local terms energy: -139.716944 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -33.257 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -377.278671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.278671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.278671 (E_RNA) where: Base-Base interactions energy: -249.856 where: short stacking energy: -119.926 Base-Backbone interact. energy: -2.466 local terms energy: -124.956831 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -317.091958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.091958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.091958 (E_RNA) where: Base-Base interactions energy: -197.769 where: short stacking energy: -98.371 Base-Backbone interact. energy: 0.041 local terms energy: -119.363503 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -23.344 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -291.146401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.146401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.146401 (E_RNA) where: Base-Base interactions energy: -183.866 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.230 local terms energy: -107.050786 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -12.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -230.696702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.696702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.696702 (E_RNA) where: Base-Base interactions energy: -134.183 where: short stacking energy: -61.707 Base-Backbone interact. energy: 3.555 local terms energy: -100.068745 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -8.849 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: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -174.382788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.382788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.382788 (E_RNA) where: Base-Base interactions energy: -92.233 where: short stacking energy: -49.091 Base-Backbone interact. energy: 1.125 local terms energy: -83.275052 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -150.060851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.060851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.060851 (E_RNA) where: Base-Base interactions energy: -72.165 where: short stacking energy: -48.843 Base-Backbone interact. energy: 1.369 local terms energy: -79.429760 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: 8.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -480.488479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.488479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.488479 (E_RNA) where: Base-Base interactions energy: -326.738 where: short stacking energy: -136.482 Base-Backbone interact. energy: -0.257 local terms energy: -153.493210 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -420.836453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.836453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.836453 (E_RNA) where: Base-Base interactions energy: -277.514 where: short stacking energy: -122.712 Base-Backbone interact. energy: -1.241 local terms energy: -142.081091 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -376.536837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.536837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.536837 (E_RNA) where: Base-Base interactions energy: -235.128 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.036 local terms energy: -141.371989 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -35.007 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: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -312.586761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.586761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.586761 (E_RNA) where: Base-Base interactions energy: -198.189 where: short stacking energy: -91.755 Base-Backbone interact. energy: -0.994 local terms energy: -113.403763 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -297.094508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.094508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.094508 (E_RNA) where: Base-Base interactions energy: -189.501 where: short stacking energy: -87.444 Base-Backbone interact. energy: 0.695 local terms energy: -108.289103 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -264.229823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.229823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.229823 (E_RNA) where: Base-Base interactions energy: -148.116 where: short stacking energy: -70.572 Base-Backbone interact. energy: 0.501 local terms energy: -117.411930 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -203.953299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.953299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.953299 (E_RNA) where: Base-Base interactions energy: -107.494 where: short stacking energy: -55.478 Base-Backbone interact. energy: -0.481 local terms energy: -95.978017 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -127.098125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.098125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.098125 (E_RNA) where: Base-Base interactions energy: -44.153 where: short stacking energy: -34.412 Base-Backbone interact. energy: -0.464 local terms energy: -82.480707 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: 8.602 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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -479.679628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.679628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.679628 (E_RNA) where: Base-Base interactions energy: -324.947 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.250 local terms energy: -154.482977 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.259 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -417.107549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.107549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.107549 (E_RNA) where: Base-Base interactions energy: -287.115 where: short stacking energy: -110.168 Base-Backbone interact. energy: -0.527 local terms energy: -129.465803 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -381.464470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.464470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.464470 (E_RNA) where: Base-Base interactions energy: -243.375 where: short stacking energy: -120.984 Base-Backbone interact. energy: -0.293 local terms energy: -137.796391 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -34.250 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: 6 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -326.986869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.986869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.986869 (E_RNA) where: Base-Base interactions energy: -197.526 where: short stacking energy: -97.351 Base-Backbone interact. energy: -0.770 local terms energy: -128.691363 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -307.759644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.759644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.759644 (E_RNA) where: Base-Base interactions energy: -181.333 where: short stacking energy: -78.948 Base-Backbone interact. energy: -0.391 local terms energy: -126.035380 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -267.230232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.230232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.230232 (E_RNA) where: Base-Base interactions energy: -158.027 where: short stacking energy: -91.735 Base-Backbone interact. energy: -0.221 local terms energy: -108.982889 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -183.135397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.135397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.135397 (E_RNA) where: Base-Base interactions energy: -98.246 where: short stacking energy: -54.446 Base-Backbone interact. energy: -0.244 local terms energy: -84.644842 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -116.395137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.395137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.395137 (E_RNA) where: Base-Base interactions energy: -48.866 where: short stacking energy: -44.607 Base-Backbone interact. energy: 1.714 local terms energy: -69.243515 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: 7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -472.475201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.475201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.475201 (E_RNA) where: Base-Base interactions energy: -327.567 where: short stacking energy: -137.935 Base-Backbone interact. energy: 1.346 local terms energy: -146.254202 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -371.952621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.952621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.952621 (E_RNA) where: Base-Base interactions energy: -235.837 where: short stacking energy: -112.132 Base-Backbone interact. energy: -0.317 local terms energy: -135.798680 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -401.060739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.060739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.060739 (E_RNA) where: Base-Base interactions energy: -263.408 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.110 local terms energy: -137.542841 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -340.019205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.019205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.019205 (E_RNA) where: Base-Base interactions energy: -207.391 where: short stacking energy: -97.834 Base-Backbone interact. energy: -1.133 local terms energy: -131.495454 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -306.967238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.967238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.967238 (E_RNA) where: Base-Base interactions energy: -187.518 where: short stacking energy: -85.347 Base-Backbone interact. energy: 0.320 local terms energy: -119.769869 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -219.255393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.255393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.255393 (E_RNA) where: Base-Base interactions energy: -127.490 where: short stacking energy: -58.362 Base-Backbone interact. energy: -0.198 local terms energy: -91.959637 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -176.414150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.414150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.414150 (E_RNA) where: Base-Base interactions energy: -104.022 where: short stacking energy: -48.401 Base-Backbone interact. energy: 2.388 local terms energy: -74.779856 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -9.002 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: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -123.720781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.720781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.720781 (E_RNA) where: Base-Base interactions energy: -44.312 where: short stacking energy: -35.469 Base-Backbone interact. energy: -0.564 local terms energy: -78.844807 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: 9.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -485.188766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.188766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.188766 (E_RNA) where: Base-Base interactions energy: -335.299 where: short stacking energy: -135.099 Base-Backbone interact. energy: 0.046 local terms energy: -149.936311 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -36.729 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: 2 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -391.095106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.095106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.095106 (E_RNA) where: Base-Base interactions energy: -249.167 where: short stacking energy: -130.462 Base-Backbone interact. energy: -0.353 local terms energy: -141.575116 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -393.395156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.395156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.395156 (E_RNA) where: Base-Base interactions energy: -263.008 where: short stacking energy: -108.592 Base-Backbone interact. energy: -0.329 local terms energy: -130.058132 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -323.535212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.535212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.535212 (E_RNA) where: Base-Base interactions energy: -196.498 where: short stacking energy: -98.732 Base-Backbone interact. energy: -2.130 local terms energy: -124.906508 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -311.105326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.105326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.105326 (E_RNA) where: Base-Base interactions energy: -210.282 where: short stacking energy: -88.367 Base-Backbone interact. energy: -0.330 local terms energy: -100.493458 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -15.195 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: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -217.356802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.356802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.356802 (E_RNA) where: Base-Base interactions energy: -130.051 where: short stacking energy: -55.871 Base-Backbone interact. energy: -1.851 local terms energy: -85.455009 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -6.749 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: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -185.041214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.041214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.041214 (E_RNA) where: Base-Base interactions energy: -100.428 where: short stacking energy: -52.919 Base-Backbone interact. energy: 0.291 local terms energy: -84.904375 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: 7.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -111.199935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.199935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.199935 (E_RNA) where: Base-Base interactions energy: -24.334 where: short stacking energy: -16.074 Base-Backbone interact. energy: -0.773 local terms energy: -86.557851 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: 4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -484.325916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.325916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.325916 (E_RNA) where: Base-Base interactions energy: -334.579 where: short stacking energy: -127.308 Base-Backbone interact. energy: 0.917 local terms energy: -150.663684 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -387.035971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.035971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.035971 (E_RNA) where: Base-Base interactions energy: -254.658 where: short stacking energy: -107.200 Base-Backbone interact. energy: -0.373 local terms energy: -132.005605 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -380.814762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.814762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.814762 (E_RNA) where: Base-Base interactions energy: -244.560 where: short stacking energy: -129.024 Base-Backbone interact. energy: -0.089 local terms energy: -136.165915 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -31.163 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: 6 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -299.554399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.554399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.554399 (E_RNA) where: Base-Base interactions energy: -184.141 where: short stacking energy: -76.926 Base-Backbone interact. energy: -1.545 local terms energy: -114.032282 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -16.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -330.486532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.486532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.486532 (E_RNA) where: Base-Base interactions energy: -213.272 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.274 local terms energy: -116.940545 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -247.196253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.196253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.196253 (E_RNA) where: Base-Base interactions energy: -142.003 where: short stacking energy: -54.648 Base-Backbone interact. energy: -0.533 local terms energy: -104.661017 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -14.891 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: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -183.958789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.958789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.958789 (E_RNA) where: Base-Base interactions energy: -93.702 where: short stacking energy: -43.552 Base-Backbone interact. energy: -0.736 local terms energy: -89.520963 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: 4.078 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: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -116.874943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.874943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.874943 (E_RNA) where: Base-Base interactions energy: -30.336 where: short stacking energy: -26.501 Base-Backbone interact. energy: 0.178 local terms energy: -86.749539 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: 3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -479.901433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.901433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.901433 (E_RNA) where: Base-Base interactions energy: -328.761 where: short stacking energy: -136.407 Base-Backbone interact. energy: 0.759 local terms energy: -151.899230 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -378.214752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.214752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.214752 (E_RNA) where: Base-Base interactions energy: -253.112 where: short stacking energy: -104.108 Base-Backbone interact. energy: -0.222 local terms energy: -124.880171 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -377.656838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.656838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.656838 (E_RNA) where: Base-Base interactions energy: -235.545 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.189 local terms energy: -141.922485 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -32.832 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -301.723601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.723601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.723601 (E_RNA) where: Base-Base interactions energy: -200.488 where: short stacking energy: -85.688 Base-Backbone interact. energy: -0.185 local terms energy: -102.095233 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -323.414176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.414176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.414176 (E_RNA) where: Base-Base interactions energy: -212.226 where: short stacking energy: -92.784 Base-Backbone interact. energy: 1.003 local terms energy: -112.191529 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -233.726517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.726517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.726517 (E_RNA) where: Base-Base interactions energy: -136.737 where: short stacking energy: -64.385 Base-Backbone interact. energy: -1.175 local terms energy: -95.814413 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -180.977763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.977763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.977763 (E_RNA) where: Base-Base interactions energy: -90.478 where: short stacking energy: -42.908 Base-Backbone interact. energy: 0.854 local terms energy: -91.353934 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: 4.474 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: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -120.954478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.954478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.954478 (E_RNA) where: Base-Base interactions energy: -37.984 where: short stacking energy: -35.406 Base-Backbone interact. energy: -0.346 local terms energy: -84.627349 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -484.658994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.658994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.658994 (E_RNA) where: Base-Base interactions energy: -342.284 where: short stacking energy: -137.906 Base-Backbone interact. energy: 5.444 local terms energy: -147.819419 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -364.830858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.830858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.830858 (E_RNA) where: Base-Base interactions energy: -219.674 where: short stacking energy: -112.298 Base-Backbone interact. energy: 1.823 local terms energy: -146.980311 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -364.254279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.254279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.254279 (E_RNA) where: Base-Base interactions energy: -234.798 where: short stacking energy: -85.641 Base-Backbone interact. energy: 1.464 local terms energy: -130.919947 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -20.352 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: 7 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -349.609871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.609871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.609871 (E_RNA) where: Base-Base interactions energy: -234.479 where: short stacking energy: -88.754 Base-Backbone interact. energy: -0.388 local terms energy: -114.743086 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -269.434905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.434905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.434905 (E_RNA) where: Base-Base interactions energy: -176.070 where: short stacking energy: -72.632 Base-Backbone interact. energy: -1.179 local terms energy: -92.186854 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -206.976875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.976875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.976875 (E_RNA) where: Base-Base interactions energy: -110.449 where: short stacking energy: -51.180 Base-Backbone interact. energy: -0.166 local terms energy: -96.361355 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -7.761 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: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -197.933049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.933049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.933049 (E_RNA) where: Base-Base interactions energy: -111.066 where: short stacking energy: -56.976 Base-Backbone interact. energy: 0.090 local terms energy: -90.515213 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -110.736024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.736024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.736024 (E_RNA) where: Base-Base interactions energy: -31.096 where: short stacking energy: -28.261 Base-Backbone interact. energy: -0.351 local terms energy: -79.289481 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -0.428 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: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -467.707397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.707397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.707397 (E_RNA) where: Base-Base interactions energy: -318.557 where: short stacking energy: -135.982 Base-Backbone interact. energy: -0.384 local terms energy: -148.766199 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -381.648978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.648978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.648978 (E_RNA) where: Base-Base interactions energy: -263.778 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.232 local terms energy: -117.639684 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -387.193137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.193137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.193137 (E_RNA) where: Base-Base interactions energy: -251.460 where: short stacking energy: -113.170 Base-Backbone interact. energy: -1.260 local terms energy: -134.473218 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -367.065932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.065932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.065932 (E_RNA) where: Base-Base interactions energy: -252.284 where: short stacking energy: -100.480 Base-Backbone interact. energy: -0.439 local terms energy: -114.343223 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -21.522 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: 6 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -282.022590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.022590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.022590 (E_RNA) where: Base-Base interactions energy: -175.858 where: short stacking energy: -74.797 Base-Backbone interact. energy: -0.368 local terms energy: -105.796630 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -7.614 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: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -205.626882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.626882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.626882 (E_RNA) where: Base-Base interactions energy: -108.542 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.676 local terms energy: -96.408538 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: 2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -213.311402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.311402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.311402 (E_RNA) where: Base-Base interactions energy: -110.672 where: short stacking energy: -51.540 Base-Backbone interact. energy: -2.490 local terms energy: -100.734196 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -106.086708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.086708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.086708 (E_RNA) where: Base-Base interactions energy: -33.910 where: short stacking energy: -31.837 Base-Backbone interact. energy: 0.336 local terms energy: -72.513016 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: 4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -477.074375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.074375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.074375 (E_RNA) where: Base-Base interactions energy: -317.485 where: short stacking energy: -135.620 Base-Backbone interact. energy: -1.030 local terms energy: -158.599213 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -393.546847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.546847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.546847 (E_RNA) where: Base-Base interactions energy: -267.051 where: short stacking energy: -113.010 Base-Backbone interact. energy: -0.676 local terms energy: -125.819978 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -376.720353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.720353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.720353 (E_RNA) where: Base-Base interactions energy: -244.473 where: short stacking energy: -110.127 Base-Backbone interact. energy: -0.239 local terms energy: -132.008644 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -366.065992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.065992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.065992 (E_RNA) where: Base-Base interactions energy: -245.853 where: short stacking energy: -107.004 Base-Backbone interact. energy: -1.168 local terms energy: -119.045648 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -272.541968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.541968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.541968 (E_RNA) where: Base-Base interactions energy: -168.148 where: short stacking energy: -61.874 Base-Backbone interact. energy: 2.277 local terms energy: -106.670894 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -11.056 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: 4 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -235.662405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.662405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.662405 (E_RNA) where: Base-Base interactions energy: -127.858 where: short stacking energy: -64.868 Base-Backbone interact. energy: 1.970 local terms energy: -109.774968 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -10.699 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: 5 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -196.692989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.692989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.692989 (E_RNA) where: Base-Base interactions energy: -111.871 where: short stacking energy: -56.932 Base-Backbone interact. energy: -0.921 local terms energy: -83.901458 where: bonds (distance) C4'-P energy: -7.635 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -14.613 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -112.747230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.747230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.747230 (E_RNA) where: Base-Base interactions energy: -34.701 where: short stacking energy: -24.447 Base-Backbone interact. energy: -0.774 local terms energy: -77.271729 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: 11.399 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -482.872558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.872558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.872558 (E_RNA) where: Base-Base interactions energy: -331.776 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.573 local terms energy: -151.793550 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -384.266000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.266000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.266000 (E_RNA) where: Base-Base interactions energy: -250.313 where: short stacking energy: -102.268 Base-Backbone interact. energy: -0.295 local terms energy: -133.657742 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -382.141654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.141654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.141654 (E_RNA) where: Base-Base interactions energy: -256.907 where: short stacking energy: -116.099 Base-Backbone interact. energy: 0.928 local terms energy: -126.163061 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -369.019325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.019325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.019325 (E_RNA) where: Base-Base interactions energy: -249.508 where: short stacking energy: -112.903 Base-Backbone interact. energy: 1.307 local terms energy: -120.962713 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -285.906671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.906671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.906671 (E_RNA) where: Base-Base interactions energy: -177.378 where: short stacking energy: -71.451 Base-Backbone interact. energy: -0.158 local terms energy: -108.525182 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -258.653220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.653220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.653220 (E_RNA) where: Base-Base interactions energy: -152.308 where: short stacking energy: -70.556 Base-Backbone interact. energy: -0.597 local terms energy: -105.747696 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -8.128 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: 306 Temperature: 1.285714 Total energy: -177.209980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.209980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.209980 (E_RNA) where: Base-Base interactions energy: -87.648 where: short stacking energy: -38.766 Base-Backbone interact. energy: -0.619 local terms energy: -88.943016 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: 2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -103.162280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.162280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.162280 (E_RNA) where: Base-Base interactions energy: -35.566 where: short stacking energy: -26.097 Base-Backbone interact. energy: 0.041 local terms energy: -67.637366 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: 2.585 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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -481.211874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.211874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.211874 (E_RNA) where: Base-Base interactions energy: -326.444 where: short stacking energy: -138.620 Base-Backbone interact. energy: 1.477 local terms energy: -156.244878 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -384.105530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.105530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.105530 (E_RNA) where: Base-Base interactions energy: -260.188 where: short stacking energy: -108.086 Base-Backbone interact. energy: -0.215 local terms energy: -123.702428 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -359.318441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.318441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.318441 (E_RNA) where: Base-Base interactions energy: -239.027 where: short stacking energy: -99.260 Base-Backbone interact. energy: -2.690 local terms energy: -117.601640 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -25.621 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: 7 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -361.376578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.376578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.376578 (E_RNA) where: Base-Base interactions energy: -235.227 where: short stacking energy: -111.592 Base-Backbone interact. energy: -0.239 local terms energy: -125.910862 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -270.182170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.182170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.182170 (E_RNA) where: Base-Base interactions energy: -158.819 where: short stacking energy: -78.185 Base-Backbone interact. energy: -0.348 local terms energy: -111.014942 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -255.326841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.326841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.326841 (E_RNA) where: Base-Base interactions energy: -133.949 where: short stacking energy: -63.456 Base-Backbone interact. energy: -0.203 local terms energy: -121.175019 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -188.125997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.125997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.125997 (E_RNA) where: Base-Base interactions energy: -91.845 where: short stacking energy: -44.620 Base-Backbone interact. energy: 1.048 local terms energy: -97.329406 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -112.841163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.841163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.841163 (E_RNA) where: Base-Base interactions energy: -45.909 where: short stacking energy: -32.447 Base-Backbone interact. energy: -0.758 local terms energy: -66.173654 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: 9.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -494.484058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.484058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.484058 (E_RNA) where: Base-Base interactions energy: -346.953 where: short stacking energy: -146.207 Base-Backbone interact. energy: 1.965 local terms energy: -149.495945 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -372.004098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.004098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.004098 (E_RNA) where: Base-Base interactions energy: -237.961 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.910 local terms energy: -134.766524 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -386.151667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.151667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.151667 (E_RNA) where: Base-Base interactions energy: -252.583 where: short stacking energy: -119.050 Base-Backbone interact. energy: 3.218 local terms energy: -136.787491 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -32.469 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: 308 Temperature: 1.092857 Total energy: -348.249933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.249933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.249933 (E_RNA) where: Base-Base interactions energy: -218.909 where: short stacking energy: -95.847 Base-Backbone interact. energy: -3.108 local terms energy: -126.232527 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -285.883745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.883745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.883745 (E_RNA) where: Base-Base interactions energy: -179.429 where: short stacking energy: -77.943 Base-Backbone interact. energy: -0.447 local terms energy: -106.007321 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -18.146 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: 4 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -217.975527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.975527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.975527 (E_RNA) where: Base-Base interactions energy: -120.595 where: short stacking energy: -58.179 Base-Backbone interact. energy: -0.313 local terms energy: -97.067531 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -164.721343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.721343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.721343 (E_RNA) where: Base-Base interactions energy: -90.642 where: short stacking energy: -56.263 Base-Backbone interact. energy: -0.578 local terms energy: -73.502061 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -120.835869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.835869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.835869 (E_RNA) where: Base-Base interactions energy: -34.542 where: short stacking energy: -31.749 Base-Backbone interact. energy: -0.775 local terms energy: -85.519014 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -1.044 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: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -504.750676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.750676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.750676 (E_RNA) where: Base-Base interactions energy: -343.491 where: short stacking energy: -144.785 Base-Backbone interact. energy: -0.071 local terms energy: -161.187982 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -381.653403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.653403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.653403 (E_RNA) where: Base-Base interactions energy: -239.826 where: short stacking energy: -110.811 Base-Backbone interact. energy: -0.920 local terms energy: -141.133211 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -369.571522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.571522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.571522 (E_RNA) where: Base-Base interactions energy: -231.952 where: short stacking energy: -111.802 Base-Backbone interact. energy: 0.140 local terms energy: -138.320231 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -349.247978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.247978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.247978 (E_RNA) where: Base-Base interactions energy: -231.073 where: short stacking energy: -95.166 Base-Backbone interact. energy: -1.866 local terms energy: -116.309749 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -282.134755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.134755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.134755 (E_RNA) where: Base-Base interactions energy: -163.892 where: short stacking energy: -77.791 Base-Backbone interact. energy: -1.126 local terms energy: -117.116742 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -19.378 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: 4 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -206.644987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.644987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.644987 (E_RNA) where: Base-Base interactions energy: -116.146 where: short stacking energy: -62.067 Base-Backbone interact. energy: 1.506 local terms energy: -92.004450 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -151.291614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.291614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.291614 (E_RNA) where: Base-Base interactions energy: -92.513 where: short stacking energy: -44.978 Base-Backbone interact. energy: 1.323 local terms energy: -60.101225 where: bonds (distance) C4'-P energy: -11.239 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: 6.728 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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -119.386130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.386130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.386130 (E_RNA) where: Base-Base interactions energy: -38.274 where: short stacking energy: -30.926 Base-Backbone interact. energy: 3.141 local terms energy: -84.322495 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -8.421 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: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -510.739875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.739875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.739875 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -158.529 Base-Backbone interact. energy: 0.744 local terms energy: -158.492393 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -398.913099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.913099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.913099 (E_RNA) where: Base-Base interactions energy: -251.951 where: short stacking energy: -111.550 Base-Backbone interact. energy: -0.080 local terms energy: -147.525921 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -369.131016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.131016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.131016 (E_RNA) where: Base-Base interactions energy: -242.224 where: short stacking energy: -103.846 Base-Backbone interact. energy: 0.382 local terms energy: -127.289377 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -364.689552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.689552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.689552 (E_RNA) where: Base-Base interactions energy: -232.897 where: short stacking energy: -109.451 Base-Backbone interact. energy: -0.185 local terms energy: -131.607831 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -31.589 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: 6 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -280.385393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.385393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.385393 (E_RNA) where: Base-Base interactions energy: -179.629 where: short stacking energy: -83.532 Base-Backbone interact. energy: -0.436 local terms energy: -100.320522 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -200.100289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.100289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.100289 (E_RNA) where: Base-Base interactions energy: -107.065 where: short stacking energy: -51.697 Base-Backbone interact. energy: 1.734 local terms energy: -94.769023 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -156.157040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.157040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.157040 (E_RNA) where: Base-Base interactions energy: -85.090 where: short stacking energy: -52.778 Base-Backbone interact. energy: -0.600 local terms energy: -70.467050 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: 3.533 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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -127.456573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.456573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.456573 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -33.745 Base-Backbone interact. energy: -1.743 local terms energy: -81.028370 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: 2.387 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -494.108546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.108546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.108546 (E_RNA) where: Base-Base interactions energy: -337.849 where: short stacking energy: -139.857 Base-Backbone interact. energy: -0.531 local terms energy: -155.729104 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -393.157484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.157484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.157484 (E_RNA) where: Base-Base interactions energy: -256.977 where: short stacking energy: -117.020 Base-Backbone interact. energy: -0.371 local terms energy: -135.924911 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -357.550230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.550230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.550230 (E_RNA) where: Base-Base interactions energy: -227.401 where: short stacking energy: -92.121 Base-Backbone interact. energy: -2.147 local terms energy: -128.002195 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -19.426 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: 2 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -363.223777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.223777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.223777 (E_RNA) where: Base-Base interactions energy: -232.444 where: short stacking energy: -101.707 Base-Backbone interact. energy: 0.258 local terms energy: -131.037903 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -300.973779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.973779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.973779 (E_RNA) where: Base-Base interactions energy: -182.780 where: short stacking energy: -89.988 Base-Backbone interact. energy: 0.026 local terms energy: -118.219412 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -20.424 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -223.744602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.744602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.744602 (E_RNA) where: Base-Base interactions energy: -119.571 where: short stacking energy: -49.263 Base-Backbone interact. energy: -0.289 local terms energy: -104.285683 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -169.070874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.070874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.070874 (E_RNA) where: Base-Base interactions energy: -91.939 where: short stacking energy: -49.361 Base-Backbone interact. energy: -0.349 local terms energy: -76.783393 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -10.407 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -142.726089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.726089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.726089 (E_RNA) where: Base-Base interactions energy: -62.236 where: short stacking energy: -47.148 Base-Backbone interact. energy: 0.340 local terms energy: -80.829864 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -11.275 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: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -502.823762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.823762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.823762 (E_RNA) where: Base-Base interactions energy: -348.661 where: short stacking energy: -143.827 Base-Backbone interact. energy: 1.427 local terms energy: -155.590464 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -40.015 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: 312 Temperature: 0.964286 Total energy: -399.147445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.147445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.147445 (E_RNA) where: Base-Base interactions energy: -265.846 where: short stacking energy: -108.705 Base-Backbone interact. energy: -0.107 local terms energy: -134.127361 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -369.782409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.782409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.782409 (E_RNA) where: Base-Base interactions energy: -233.857 where: short stacking energy: -102.887 Base-Backbone interact. energy: -1.291 local terms energy: -134.634415 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -338.254110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.254110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.254110 (E_RNA) where: Base-Base interactions energy: -219.192 where: short stacking energy: -99.620 Base-Backbone interact. energy: -0.117 local terms energy: -118.945474 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -320.448185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.448185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.448185 (E_RNA) where: Base-Base interactions energy: -185.746 where: short stacking energy: -90.404 Base-Backbone interact. energy: -1.211 local terms energy: -133.491331 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -30.614 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -204.594751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.594751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.594751 (E_RNA) where: Base-Base interactions energy: -116.298 where: short stacking energy: -53.318 Base-Backbone interact. energy: 1.147 local terms energy: -90.938175 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -175.016944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.016944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.016944 (E_RNA) where: Base-Base interactions energy: -91.132 where: short stacking energy: -48.850 Base-Backbone interact. energy: 0.957 local terms energy: -84.841840 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -120.596919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.596919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.596919 (E_RNA) where: Base-Base interactions energy: -39.480 where: short stacking energy: -24.085 Base-Backbone interact. energy: -0.340 local terms energy: -80.778571 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: 3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -495.348511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.348511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.348511 (E_RNA) where: Base-Base interactions energy: -335.082 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.657 local terms energy: -159.609351 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -383.376455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.376455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.376455 (E_RNA) where: Base-Base interactions energy: -265.533 where: short stacking energy: -113.154 Base-Backbone interact. energy: 0.433 local terms energy: -118.276076 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -21.635 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: 1 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -355.283906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.283906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.283906 (E_RNA) where: Base-Base interactions energy: -221.379 where: short stacking energy: -90.989 Base-Backbone interact. energy: -1.126 local terms energy: -132.779452 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -324.745306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.745306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.745306 (E_RNA) where: Base-Base interactions energy: -211.167 where: short stacking energy: -97.397 Base-Backbone interact. energy: -1.029 local terms energy: -112.549436 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -328.064926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.064926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.064926 (E_RNA) where: Base-Base interactions energy: -208.097 where: short stacking energy: -90.413 Base-Backbone interact. energy: -0.435 local terms energy: -119.532889 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -190.152714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.152714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.152714 (E_RNA) where: Base-Base interactions energy: -89.083 where: short stacking energy: -47.262 Base-Backbone interact. energy: -0.480 local terms energy: -100.589092 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -204.175850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.175850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.175850 (E_RNA) where: Base-Base interactions energy: -109.576 where: short stacking energy: -45.370 Base-Backbone interact. energy: -0.014 local terms energy: -95.665107 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -125.573340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.573340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.573340 (E_RNA) where: Base-Base interactions energy: -53.015 where: short stacking energy: -33.375 Base-Backbone interact. energy: -0.295 local terms energy: -72.263485 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -500.490765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.490765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.490765 (E_RNA) where: Base-Base interactions energy: -345.670 where: short stacking energy: -149.839 Base-Backbone interact. energy: 2.459 local terms energy: -158.159907 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -410.271789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.271789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.271789 (E_RNA) where: Base-Base interactions energy: -278.486 where: short stacking energy: -118.428 Base-Backbone interact. energy: -0.453 local terms energy: -131.592246 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -359.520592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.520592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.520592 (E_RNA) where: Base-Base interactions energy: -228.892 where: short stacking energy: -95.009 Base-Backbone interact. energy: -1.266 local terms energy: -129.362872 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -315.896692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.896692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.896692 (E_RNA) where: Base-Base interactions energy: -206.719 where: short stacking energy: -92.803 Base-Backbone interact. energy: -1.076 local terms energy: -108.101698 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -337.479700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.479700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.479700 (E_RNA) where: Base-Base interactions energy: -215.473 where: short stacking energy: -89.644 Base-Backbone interact. energy: 0.423 local terms energy: -122.563117 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -210.633540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.633540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.633540 (E_RNA) where: Base-Base interactions energy: -110.567 where: short stacking energy: -65.804 Base-Backbone interact. energy: -0.755 local terms energy: -99.310631 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -194.383915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.383915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.383915 (E_RNA) where: Base-Base interactions energy: -105.792 where: short stacking energy: -47.326 Base-Backbone interact. energy: -2.594 local terms energy: -85.997577 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: 0.664 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: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -118.394713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.394713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.394713 (E_RNA) where: Base-Base interactions energy: -35.137 where: short stacking energy: -35.137 Base-Backbone interact. energy: -0.446 local terms energy: -83.870372 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: 1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -512.453798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.453798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.453798 (E_RNA) where: Base-Base interactions energy: -354.856 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.785 local terms energy: -156.812961 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -43.520 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: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -414.223511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.223511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.223511 (E_RNA) where: Base-Base interactions energy: -269.495 where: short stacking energy: -116.123 Base-Backbone interact. energy: 1.711 local terms energy: -146.439205 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -348.617641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.617641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.617641 (E_RNA) where: Base-Base interactions energy: -234.428 where: short stacking energy: -83.960 Base-Backbone interact. energy: 1.533 local terms energy: -115.722884 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -15.784 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: 2 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -349.514705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.514705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.514705 (E_RNA) where: Base-Base interactions energy: -223.359 where: short stacking energy: -101.084 Base-Backbone interact. energy: -0.202 local terms energy: -127.027704 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -308.235037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.235037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.235037 (E_RNA) where: Base-Base interactions energy: -191.268 where: short stacking energy: -89.782 Base-Backbone interact. energy: 1.591 local terms energy: -118.558002 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -19.258 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: 4 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -237.381239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.381239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.381239 (E_RNA) where: Base-Base interactions energy: -120.472 where: short stacking energy: -66.783 Base-Backbone interact. energy: 0.149 local terms energy: -117.058262 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -16.013 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: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -188.697779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.697779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.697779 (E_RNA) where: Base-Base interactions energy: -97.962 where: short stacking energy: -54.886 Base-Backbone interact. energy: -0.384 local terms energy: -90.350915 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -14.250 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: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -133.682195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.682195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.682195 (E_RNA) where: Base-Base interactions energy: -55.104 where: short stacking energy: -32.093 Base-Backbone interact. energy: -0.896 local terms energy: -80.355667 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: 7.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -513.617201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.617201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.617201 (E_RNA) where: Base-Base interactions energy: -352.610 where: short stacking energy: -152.542 Base-Backbone interact. energy: 3.236 local terms energy: -164.243067 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -418.850787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.850787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.850787 (E_RNA) where: Base-Base interactions energy: -276.346 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.257 local terms energy: -142.247562 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -33.330 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: 2 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -359.456780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.456780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.456780 (E_RNA) where: Base-Base interactions energy: -227.695 where: short stacking energy: -107.927 Base-Backbone interact. energy: -0.253 local terms energy: -131.508250 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -28.013 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: 316 Temperature: 1.092857 Total energy: -341.845447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.845447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.845447 (E_RNA) where: Base-Base interactions energy: -217.503 where: short stacking energy: -92.891 Base-Backbone interact. energy: -1.194 local terms energy: -123.148312 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -12.574 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: 6 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -319.552411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.552411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.552411 (E_RNA) where: Base-Base interactions energy: -213.760 where: short stacking energy: -85.014 Base-Backbone interact. energy: 0.033 local terms energy: -106.021161 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -227.015395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.015395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.015395 (E_RNA) where: Base-Base interactions energy: -138.570 where: short stacking energy: -61.396 Base-Backbone interact. energy: 1.323 local terms energy: -89.768206 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -4.625 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: 5 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -162.190911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.190911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.190911 (E_RNA) where: Base-Base interactions energy: -83.655 where: short stacking energy: -52.791 Base-Backbone interact. energy: -0.889 local terms energy: -77.646991 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -117.706930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.706930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.706930 (E_RNA) where: Base-Base interactions energy: -34.446 where: short stacking energy: -26.735 Base-Backbone interact. energy: -0.357 local terms energy: -82.904054 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: 11.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -503.979826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.979826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.979826 (E_RNA) where: Base-Base interactions energy: -344.603 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.425 local terms energy: -158.950946 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -19.626 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: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -413.504421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.504421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.504421 (E_RNA) where: Base-Base interactions energy: -271.751 where: short stacking energy: -122.357 Base-Backbone interact. energy: 0.030 local terms energy: -141.783702 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -368.694750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.694750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.694750 (E_RNA) where: Base-Base interactions energy: -228.506 where: short stacking energy: -118.020 Base-Backbone interact. energy: -1.163 local terms energy: -139.025479 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -356.009781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.009781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.009781 (E_RNA) where: Base-Base interactions energy: -234.922 where: short stacking energy: -98.165 Base-Backbone interact. energy: -0.906 local terms energy: -120.180989 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -337.056596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.056596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.056596 (E_RNA) where: Base-Base interactions energy: -224.537 where: short stacking energy: -87.776 Base-Backbone interact. energy: -1.138 local terms energy: -111.382318 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -253.386780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.386780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.386780 (E_RNA) where: Base-Base interactions energy: -150.138 where: short stacking energy: -64.251 Base-Backbone interact. energy: 2.409 local terms energy: -105.657976 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -11.637 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: 5 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -174.250767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.250767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.250767 (E_RNA) where: Base-Base interactions energy: -93.842 where: short stacking energy: -45.245 Base-Backbone interact. energy: -0.738 local terms energy: -79.671169 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: 6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -109.846366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.846366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.846366 (E_RNA) where: Base-Base interactions energy: -44.163 where: short stacking energy: -29.492 Base-Backbone interact. energy: 1.617 local terms energy: -67.300104 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: 7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -501.568198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.568198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.568198 (E_RNA) where: Base-Base interactions energy: -340.460 where: short stacking energy: -144.147 Base-Backbone interact. energy: 0.119 local terms energy: -161.227665 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -411.850308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.850308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.850308 (E_RNA) where: Base-Base interactions energy: -271.957 where: short stacking energy: -114.828 Base-Backbone interact. energy: -0.052 local terms energy: -139.841468 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -368.848123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.848123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.848123 (E_RNA) where: Base-Base interactions energy: -235.881 where: short stacking energy: -119.337 Base-Backbone interact. energy: -0.161 local terms energy: -132.806447 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -325.097770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.097770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.097770 (E_RNA) where: Base-Base interactions energy: -206.462 where: short stacking energy: -92.756 Base-Backbone interact. energy: -0.451 local terms energy: -118.185334 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -334.356823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.356823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.356823 (E_RNA) where: Base-Base interactions energy: -213.598 where: short stacking energy: -88.600 Base-Backbone interact. energy: -1.884 local terms energy: -118.875603 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -221.664681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.664681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.664681 (E_RNA) where: Base-Base interactions energy: -124.863 where: short stacking energy: -57.151 Base-Backbone interact. energy: -1.599 local terms energy: -95.733156 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -4.455 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -179.405139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.405139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.405139 (E_RNA) where: Base-Base interactions energy: -91.148 where: short stacking energy: -46.484 Base-Backbone interact. energy: -0.602 local terms energy: -87.654822 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: 6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -109.923498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.923498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.923498 (E_RNA) where: Base-Base interactions energy: -22.355 where: short stacking energy: -23.027 Base-Backbone interact. energy: 3.362 local terms energy: -90.930331 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: 11.399 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -492.459896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.459896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.459896 (E_RNA) where: Base-Base interactions energy: -340.888 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.304 local terms energy: -151.267637 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -432.373226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.373226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.373226 (E_RNA) where: Base-Base interactions energy: -298.514 where: short stacking energy: -125.152 Base-Backbone interact. energy: -0.313 local terms energy: -133.869243 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -365.240652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.240652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.240652 (E_RNA) where: Base-Base interactions energy: -238.112 where: short stacking energy: -119.822 Base-Backbone interact. energy: -0.053 local terms energy: -127.075502 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -32.326 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: 1 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -351.376250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.376250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.376250 (E_RNA) where: Base-Base interactions energy: -230.304 where: short stacking energy: -104.970 Base-Backbone interact. energy: 1.476 local terms energy: -122.547472 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -302.874814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.874814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.874814 (E_RNA) where: Base-Base interactions energy: -190.854 where: short stacking energy: -72.438 Base-Backbone interact. energy: -1.271 local terms energy: -110.749265 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -11.995 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: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -219.865390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.865390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.865390 (E_RNA) where: Base-Base interactions energy: -126.201 where: short stacking energy: -66.386 Base-Backbone interact. energy: -1.471 local terms energy: -94.079235 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -174.605699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.605699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.605699 (E_RNA) where: Base-Base interactions energy: -91.549 where: short stacking energy: -45.418 Base-Backbone interact. energy: -0.105 local terms energy: -82.951435 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: 5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -113.876585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.876585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.876585 (E_RNA) where: Base-Base interactions energy: -48.237 where: short stacking energy: -40.498 Base-Backbone interact. energy: -0.144 local terms energy: -66.423853 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -10.402 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: 3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -499.064326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.064326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.064326 (E_RNA) where: Base-Base interactions energy: -342.946 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.127 local terms energy: -155.990872 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -414.651206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.651206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.651206 (E_RNA) where: Base-Base interactions energy: -285.867 where: short stacking energy: -121.703 Base-Backbone interact. energy: 4.728 local terms energy: -133.512143 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -377.490574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.490574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.490574 (E_RNA) where: Base-Base interactions energy: -239.467 where: short stacking energy: -109.692 Base-Backbone interact. energy: -1.957 local terms energy: -136.066881 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -349.245547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.245547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.245547 (E_RNA) where: Base-Base interactions energy: -208.737 where: short stacking energy: -95.947 Base-Backbone interact. energy: 0.948 local terms energy: -141.457001 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -290.758795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.758795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.758795 (E_RNA) where: Base-Base interactions energy: -186.379 where: short stacking energy: -74.403 Base-Backbone interact. energy: -0.816 local terms energy: -103.563845 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -17.066 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: 4 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -214.591114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.591114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.591114 (E_RNA) where: Base-Base interactions energy: -112.608 where: short stacking energy: -42.510 Base-Backbone interact. energy: -0.769 local terms energy: -101.213880 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -169.868421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.868421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.868421 (E_RNA) where: Base-Base interactions energy: -86.259 where: short stacking energy: -38.609 Base-Backbone interact. energy: 1.138 local terms energy: -84.747022 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: 8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -120.096223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.096223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.096223 (E_RNA) where: Base-Base interactions energy: -48.733 where: short stacking energy: -36.442 Base-Backbone interact. energy: -0.862 local terms energy: -71.856116 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -11.010 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -496.563904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.563904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.563904 (E_RNA) where: Base-Base interactions energy: -337.719 where: short stacking energy: -149.080 Base-Backbone interact. energy: 0.029 local terms energy: -158.874134 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -38.470 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: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -412.588860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.588860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.588860 (E_RNA) where: Base-Base interactions energy: -272.786 where: short stacking energy: -110.100 Base-Backbone interact. energy: -0.028 local terms energy: -139.775327 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -359.384823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.384823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.384823 (E_RNA) where: Base-Base interactions energy: -249.716 where: short stacking energy: -102.770 Base-Backbone interact. energy: -1.013 local terms energy: -108.655950 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -343.042349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.042349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.042349 (E_RNA) where: Base-Base interactions energy: -220.947 where: short stacking energy: -91.670 Base-Backbone interact. energy: -0.104 local terms energy: -121.991720 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -22.663 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: 6 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -284.032684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.032684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.032684 (E_RNA) where: Base-Base interactions energy: -177.847 where: short stacking energy: -83.694 Base-Backbone interact. energy: 1.813 local terms energy: -108.888521 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -14.564 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: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -220.458196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.458196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.458196 (E_RNA) where: Base-Base interactions energy: -121.674 where: short stacking energy: -61.443 Base-Backbone interact. energy: 0.300 local terms energy: -99.083859 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -15.941 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: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -179.516425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.516425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.516425 (E_RNA) where: Base-Base interactions energy: -81.329 where: short stacking energy: -42.477 Base-Backbone interact. energy: -0.149 local terms energy: -98.038675 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: 0.138 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -129.864895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.864895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.864895 (E_RNA) where: Base-Base interactions energy: -57.889 where: short stacking energy: -35.590 Base-Backbone interact. energy: 1.788 local terms energy: -76.034181 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -496.965809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.965809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.965809 (E_RNA) where: Base-Base interactions energy: -340.179 where: short stacking energy: -152.329 Base-Backbone interact. energy: 1.085 local terms energy: -157.871606 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -41.442 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: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -434.419421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.419421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.419421 (E_RNA) where: Base-Base interactions energy: -303.254 where: short stacking energy: -134.084 Base-Backbone interact. energy: -0.799 local terms energy: -130.366792 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -373.195999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.195999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.195999 (E_RNA) where: Base-Base interactions energy: -245.499 where: short stacking energy: -107.538 Base-Backbone interact. energy: -0.978 local terms energy: -126.718990 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -350.382993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.382993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.382993 (E_RNA) where: Base-Base interactions energy: -233.707 where: short stacking energy: -107.072 Base-Backbone interact. energy: -0.377 local terms energy: -116.298496 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -27.162 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: 6 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -291.511896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.511896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.511896 (E_RNA) where: Base-Base interactions energy: -175.662 where: short stacking energy: -82.843 Base-Backbone interact. energy: -0.687 local terms energy: -115.163241 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -17.712 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: 4 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -213.754068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.754068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.754068 (E_RNA) where: Base-Base interactions energy: -125.806 where: short stacking energy: -58.706 Base-Backbone interact. energy: 2.117 local terms energy: -90.518072 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -174.812710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.812710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.812710 (E_RNA) where: Base-Base interactions energy: -85.518 where: short stacking energy: -47.896 Base-Backbone interact. energy: 2.166 local terms energy: -91.460237 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: 1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -118.373832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.373832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.373832 (E_RNA) where: Base-Base interactions energy: -50.090 where: short stacking energy: -40.565 Base-Backbone interact. energy: -0.613 local terms energy: -67.670626 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -490.840710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.840710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.840710 (E_RNA) where: Base-Base interactions energy: -331.897 where: short stacking energy: -138.811 Base-Backbone interact. energy: 0.925 local terms energy: -161.342747 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -433.316755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.316755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.316755 (E_RNA) where: Base-Base interactions energy: -298.231 where: short stacking energy: -132.635 Base-Backbone interact. energy: -1.785 local terms energy: -133.301299 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -374.969897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.969897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.969897 (E_RNA) where: Base-Base interactions energy: -248.778 where: short stacking energy: -91.782 Base-Backbone interact. energy: -0.362 local terms energy: -125.830115 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -23.527 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: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -338.795494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.795494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.795494 (E_RNA) where: Base-Base interactions energy: -216.339 where: short stacking energy: -95.433 Base-Backbone interact. energy: 0.965 local terms energy: -123.421785 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -23.532 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: 6 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -296.767844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.767844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.767844 (E_RNA) where: Base-Base interactions energy: -177.921 where: short stacking energy: -81.715 Base-Backbone interact. energy: -0.396 local terms energy: -118.451142 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -13.485 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: 4 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -203.675127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.675127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.675127 (E_RNA) where: Base-Base interactions energy: -113.617 where: short stacking energy: -56.025 Base-Backbone interact. energy: -0.038 local terms energy: -90.019869 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -161.688579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.688579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.688579 (E_RNA) where: Base-Base interactions energy: -82.040 where: short stacking energy: -46.269 Base-Backbone interact. energy: -0.149 local terms energy: -79.499775 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: 3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -122.964820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.964820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.964820 (E_RNA) where: Base-Base interactions energy: -42.049 where: short stacking energy: -34.643 Base-Backbone interact. energy: -0.066 local terms energy: -80.849900 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -486.309311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.309311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.309311 (E_RNA) where: Base-Base interactions energy: -327.685 where: short stacking energy: -137.915 Base-Backbone interact. energy: 0.312 local terms energy: -158.936303 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -438.415060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.415060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.415060 (E_RNA) where: Base-Base interactions energy: -303.384 where: short stacking energy: -124.194 Base-Backbone interact. energy: -1.828 local terms energy: -133.202545 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -373.612703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.612703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.612703 (E_RNA) where: Base-Base interactions energy: -236.623 where: short stacking energy: -99.580 Base-Backbone interact. energy: -0.537 local terms energy: -136.452772 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -27.193 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: 2 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -352.952747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.952747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.952747 (E_RNA) where: Base-Base interactions energy: -216.076 where: short stacking energy: -103.980 Base-Backbone interact. energy: -0.203 local terms energy: -136.673084 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -24.514 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: 6 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -263.545425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.545425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.545425 (E_RNA) where: Base-Base interactions energy: -172.153 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.539 local terms energy: -90.853885 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -238.762018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.762018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.762018 (E_RNA) where: Base-Base interactions energy: -127.745 where: short stacking energy: -53.472 Base-Backbone interact. energy: -0.348 local terms energy: -110.668546 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -145.885552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.885552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.885552 (E_RNA) where: Base-Base interactions energy: -55.859 where: short stacking energy: -47.046 Base-Backbone interact. energy: 2.778 local terms energy: -92.804485 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: 2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -143.654079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.654079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.654079 (E_RNA) where: Base-Base interactions energy: -67.623 where: short stacking energy: -27.120 Base-Backbone interact. energy: -0.433 local terms energy: -75.598101 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: 15.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -476.800895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.800895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.800895 (E_RNA) where: Base-Base interactions energy: -332.993 where: short stacking energy: -143.149 Base-Backbone interact. energy: 3.507 local terms energy: -147.314412 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.596 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: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -443.870592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.870592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.870592 (E_RNA) where: Base-Base interactions energy: -300.675 where: short stacking energy: -131.672 Base-Backbone interact. energy: -0.944 local terms energy: -142.251803 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -385.986455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.986455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.986455 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -109.133 Base-Backbone interact. energy: -1.318 local terms energy: -131.314839 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -341.825747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.825747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.825747 (E_RNA) where: Base-Base interactions energy: -213.695 where: short stacking energy: -89.300 Base-Backbone interact. energy: 0.251 local terms energy: -128.382048 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -280.823645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.823645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.823645 (E_RNA) where: Base-Base interactions energy: -181.191 where: short stacking energy: -80.581 Base-Backbone interact. energy: -0.496 local terms energy: -99.791455 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -246.846405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.846405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.846405 (E_RNA) where: Base-Base interactions energy: -140.425 where: short stacking energy: -77.663 Base-Backbone interact. energy: -0.827 local terms energy: -105.593935 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -15.762 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -123.306715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.306715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.306715 (E_RNA) where: Base-Base interactions energy: -41.922 where: short stacking energy: -26.659 Base-Backbone interact. energy: 1.989 local terms energy: -83.373721 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: 8.912 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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -175.607237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.607237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.607237 (E_RNA) where: Base-Base interactions energy: -85.553 where: short stacking energy: -45.462 Base-Backbone interact. energy: -0.638 local terms energy: -89.416471 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -479.368133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.368133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.368133 (E_RNA) where: Base-Base interactions energy: -326.041 where: short stacking energy: -136.794 Base-Backbone interact. energy: 0.257 local terms energy: -153.584707 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -36.639 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: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -441.661315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.661315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.661315 (E_RNA) where: Base-Base interactions energy: -298.428 where: short stacking energy: -129.800 Base-Backbone interact. energy: -0.344 local terms energy: -142.889476 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -354.166077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.166077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.166077 (E_RNA) where: Base-Base interactions energy: -244.096 where: short stacking energy: -100.039 Base-Backbone interact. energy: -0.995 local terms energy: -109.075682 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -18.926 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: 2 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -347.887325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.887325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.887325 (E_RNA) where: Base-Base interactions energy: -224.828 where: short stacking energy: -95.669 Base-Backbone interact. energy: -0.434 local terms energy: -122.624736 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -274.722015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.722015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.722015 (E_RNA) where: Base-Base interactions energy: -173.332 where: short stacking energy: -66.119 Base-Backbone interact. energy: 1.745 local terms energy: -103.135059 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -10.161 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: 4 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -240.964942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.964942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.964942 (E_RNA) where: Base-Base interactions energy: -144.711 where: short stacking energy: -77.678 Base-Backbone interact. energy: -0.563 local terms energy: -95.690800 where: bonds (distance) C4'-P energy: -7.773 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -177.102182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.102182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.102182 (E_RNA) where: Base-Base interactions energy: -95.517 where: short stacking energy: -54.934 Base-Backbone interact. energy: -1.022 local terms energy: -80.563248 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -131.822486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.822486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.822486 (E_RNA) where: Base-Base interactions energy: -50.375 where: short stacking energy: -31.331 Base-Backbone interact. energy: 0.087 local terms energy: -81.534425 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: 13.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -482.510310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.510310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.510310 (E_RNA) where: Base-Base interactions energy: -334.008 where: short stacking energy: -135.553 Base-Backbone interact. energy: 0.485 local terms energy: -148.987977 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -35.795 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: 7 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -449.527797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.527797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.527797 (E_RNA) where: Base-Base interactions energy: -313.023 where: short stacking energy: -126.361 Base-Backbone interact. energy: -0.779 local terms energy: -135.726403 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -366.873730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.873730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.873730 (E_RNA) where: Base-Base interactions energy: -252.238 where: short stacking energy: -84.500 Base-Backbone interact. energy: -0.268 local terms energy: -114.368028 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -351.301607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.301607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.301607 (E_RNA) where: Base-Base interactions energy: -220.037 where: short stacking energy: -105.674 Base-Backbone interact. energy: 2.433 local terms energy: -133.698369 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -26.426 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: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -290.720607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.720607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.720607 (E_RNA) where: Base-Base interactions energy: -176.708 where: short stacking energy: -76.667 Base-Backbone interact. energy: -1.115 local terms energy: -113.739067 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -233.403632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.403632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.403632 (E_RNA) where: Base-Base interactions energy: -130.155 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.619 local terms energy: -103.232682 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -205.027723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.027723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.027723 (E_RNA) where: Base-Base interactions energy: -106.365 where: short stacking energy: -61.513 Base-Backbone interact. energy: -0.437 local terms energy: -98.226281 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -126.792284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.792284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.792284 (E_RNA) where: Base-Base interactions energy: -49.329 where: short stacking energy: -41.728 Base-Backbone interact. energy: 0.162 local terms energy: -77.759128 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -478.334260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.334260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.334260 (E_RNA) where: Base-Base interactions energy: -337.136 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.857 local terms energy: -140.341317 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -467.774621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.774621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.774621 (E_RNA) where: Base-Base interactions energy: -324.859 where: short stacking energy: -133.718 Base-Backbone interact. energy: 0.119 local terms energy: -143.034785 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -32.499 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: 1 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -350.267392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.267392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.267392 (E_RNA) where: Base-Base interactions energy: -241.963 where: short stacking energy: -90.595 Base-Backbone interact. energy: 0.272 local terms energy: -108.576232 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -337.920098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.920098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.920098 (E_RNA) where: Base-Base interactions energy: -226.646 where: short stacking energy: -101.563 Base-Backbone interact. energy: 3.651 local terms energy: -114.924860 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -25.979 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -272.792401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.792401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.792401 (E_RNA) where: Base-Base interactions energy: -159.021 where: short stacking energy: -71.417 Base-Backbone interact. energy: -0.899 local terms energy: -112.872526 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -12.570 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -240.640488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.640488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.640488 (E_RNA) where: Base-Base interactions energy: -135.133 where: short stacking energy: -71.026 Base-Backbone interact. energy: -0.583 local terms energy: -104.924075 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -200.657021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.657021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.657021 (E_RNA) where: Base-Base interactions energy: -103.633 where: short stacking energy: -55.070 Base-Backbone interact. energy: -0.436 local terms energy: -96.588444 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -4.469 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: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -112.873016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.873016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.873016 (E_RNA) where: Base-Base interactions energy: -34.262 where: short stacking energy: -29.312 Base-Backbone interact. energy: 0.120 local terms energy: -78.730585 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: 2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -478.280916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.280916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.280916 (E_RNA) where: Base-Base interactions energy: -339.188 where: short stacking energy: -133.807 Base-Backbone interact. energy: -0.186 local terms energy: -138.907203 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -466.137897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.137897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.137897 (E_RNA) where: Base-Base interactions energy: -332.624 where: short stacking energy: -140.703 Base-Backbone interact. energy: 0.319 local terms energy: -133.832995 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -365.142572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.142572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.142572 (E_RNA) where: Base-Base interactions energy: -252.971 where: short stacking energy: -108.825 Base-Backbone interact. energy: 0.280 local terms energy: -112.451467 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -344.706228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.706228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.706228 (E_RNA) where: Base-Base interactions energy: -203.677 where: short stacking energy: -93.211 Base-Backbone interact. energy: -0.237 local terms energy: -140.792528 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -29.795 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: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -277.731930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.731930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.731930 (E_RNA) where: Base-Base interactions energy: -162.357 where: short stacking energy: -85.423 Base-Backbone interact. energy: -0.121 local terms energy: -115.253438 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -223.086211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.086211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.086211 (E_RNA) where: Base-Base interactions energy: -126.485 where: short stacking energy: -64.947 Base-Backbone interact. energy: 0.758 local terms energy: -97.359275 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -13.992 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: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -184.930433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.930433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.930433 (E_RNA) where: Base-Base interactions energy: -110.764 where: short stacking energy: -56.738 Base-Backbone interact. energy: 1.609 local terms energy: -76.451313 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -119.658963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.658963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.658963 (E_RNA) where: Base-Base interactions energy: -38.745 where: short stacking energy: -27.021 Base-Backbone interact. energy: 1.592 local terms energy: -82.926529 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: 9.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -488.984747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.984747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.984747 (E_RNA) where: Base-Base interactions energy: -341.552 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.166 local terms energy: -147.266447 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.085 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: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -455.451785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.451785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.451785 (E_RNA) where: Base-Base interactions energy: -326.368 where: short stacking energy: -129.369 Base-Backbone interact. energy: 0.085 local terms energy: -129.168576 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -352.486355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.486355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.486355 (E_RNA) where: Base-Base interactions energy: -224.900 where: short stacking energy: -100.767 Base-Backbone interact. energy: -2.184 local terms energy: -125.402083 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -23.178 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: 2 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -349.140189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.140189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.140189 (E_RNA) where: Base-Base interactions energy: -221.694 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.139 local terms energy: -127.307689 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -299.664768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.664768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.664768 (E_RNA) where: Base-Base interactions energy: -177.163 where: short stacking energy: -71.033 Base-Backbone interact. energy: -1.152 local terms energy: -121.349212 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -18.086 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: 4 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -218.709154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.709154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.709154 (E_RNA) where: Base-Base interactions energy: -120.759 where: short stacking energy: -51.734 Base-Backbone interact. energy: 1.364 local terms energy: -99.314362 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -18.249 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -178.914858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.914858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.914858 (E_RNA) where: Base-Base interactions energy: -93.648 where: short stacking energy: -48.983 Base-Backbone interact. energy: -1.177 local terms energy: -84.090159 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -12.345 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: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -114.215913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.215913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.215913 (E_RNA) where: Base-Base interactions energy: -35.881 where: short stacking energy: -28.993 Base-Backbone interact. energy: -0.206 local terms energy: -78.129074 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: 3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -478.090180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.090180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.090180 (E_RNA) where: Base-Base interactions energy: -332.761 where: short stacking energy: -133.636 Base-Backbone interact. energy: -0.393 local terms energy: -144.936924 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -442.643960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.643960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.643960 (E_RNA) where: Base-Base interactions energy: -299.221 where: short stacking energy: -128.456 Base-Backbone interact. energy: 1.136 local terms energy: -144.559401 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -365.331508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.331508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.331508 (E_RNA) where: Base-Base interactions energy: -235.003 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.426 local terms energy: -129.901926 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -359.795086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.795086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.795086 (E_RNA) where: Base-Base interactions energy: -234.148 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.542 local terms energy: -125.105872 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -314.150003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.150003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.150003 (E_RNA) where: Base-Base interactions energy: -192.206 where: short stacking energy: -90.752 Base-Backbone interact. energy: -0.613 local terms energy: -121.330897 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -22.055 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: 5 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -198.440002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.440002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.440002 (E_RNA) where: Base-Base interactions energy: -103.153 where: short stacking energy: -56.080 Base-Backbone interact. energy: 0.388 local terms energy: -95.674348 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -216.791063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.791063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.791063 (E_RNA) where: Base-Base interactions energy: -117.651 where: short stacking energy: -58.447 Base-Backbone interact. energy: -0.687 local terms energy: -98.453182 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -5.639 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: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -118.503475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.503475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.503475 (E_RNA) where: Base-Base interactions energy: -36.318 where: short stacking energy: -36.318 Base-Backbone interact. energy: 0.932 local terms energy: -83.117031 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -485.699647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.699647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.699647 (E_RNA) where: Base-Base interactions energy: -328.131 where: short stacking energy: -132.201 Base-Backbone interact. energy: 0.966 local terms energy: -158.535390 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -439.315715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.315715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.315715 (E_RNA) where: Base-Base interactions energy: -301.420 where: short stacking energy: -122.195 Base-Backbone interact. energy: -1.364 local terms energy: -136.531409 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -359.040053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.040053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.040053 (E_RNA) where: Base-Base interactions energy: -226.774 where: short stacking energy: -101.408 Base-Backbone interact. energy: -0.355 local terms energy: -131.910616 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -366.190684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.190684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.190684 (E_RNA) where: Base-Base interactions energy: -248.200 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.836 local terms energy: -117.154773 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -306.704033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.704033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.704033 (E_RNA) where: Base-Base interactions energy: -190.699 where: short stacking energy: -82.696 Base-Backbone interact. energy: -0.835 local terms energy: -115.169328 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -212.292234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.292234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.292234 (E_RNA) where: Base-Base interactions energy: -114.427 where: short stacking energy: -65.759 Base-Backbone interact. energy: 2.042 local terms energy: -99.907665 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -246.392965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.392965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.392965 (E_RNA) where: Base-Base interactions energy: -131.016 where: short stacking energy: -54.734 Base-Backbone interact. energy: 0.949 local terms energy: -117.176065 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -104.044475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.044475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.044475 (E_RNA) where: Base-Base interactions energy: -42.837 where: short stacking energy: -23.773 Base-Backbone interact. energy: 0.991 local terms energy: -62.199382 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: 6.865 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: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -487.321020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.321020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.321020 (E_RNA) where: Base-Base interactions energy: -335.758 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.086 local terms energy: -151.477743 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -445.790820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.790820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.790820 (E_RNA) where: Base-Base interactions energy: -311.603 where: short stacking energy: -122.811 Base-Backbone interact. energy: -0.799 local terms energy: -134.281521 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -376.836070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.836070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.836070 (E_RNA) where: Base-Base interactions energy: -231.938 where: short stacking energy: -103.252 Base-Backbone interact. energy: -2.273 local terms energy: -142.625263 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -360.202881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.202881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.202881 (E_RNA) where: Base-Base interactions energy: -235.509 where: short stacking energy: -99.766 Base-Backbone interact. energy: -0.663 local terms energy: -124.030321 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -24.507 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -290.247691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.247691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.247691 (E_RNA) where: Base-Base interactions energy: -171.512 where: short stacking energy: -68.614 Base-Backbone interact. energy: -0.824 local terms energy: -117.911070 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -245.000613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.000613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.000613 (E_RNA) where: Base-Base interactions energy: -151.898 where: short stacking energy: -73.886 Base-Backbone interact. energy: -0.574 local terms energy: -94.141879 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -197.825514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.825514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.825514 (E_RNA) where: Base-Base interactions energy: -108.046 where: short stacking energy: -58.308 Base-Backbone interact. energy: 1.570 local terms energy: -91.348691 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -13.677 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: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -110.339887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.339887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.339887 (E_RNA) where: Base-Base interactions energy: -40.475 where: short stacking energy: -29.719 Base-Backbone interact. energy: -0.672 local terms energy: -69.192612 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: 6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -485.971769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.971769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.971769 (E_RNA) where: Base-Base interactions energy: -336.372 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.293 local terms energy: -149.306693 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -430.414367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.414367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.414367 (E_RNA) where: Base-Base interactions energy: -301.910 where: short stacking energy: -121.541 Base-Backbone interact. energy: -2.782 local terms energy: -125.721952 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -362.205584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.205584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.205584 (E_RNA) where: Base-Base interactions energy: -235.044 where: short stacking energy: -99.577 Base-Backbone interact. energy: -0.312 local terms energy: -126.849025 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -21.488 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: 2 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -339.592595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.592595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.592595 (E_RNA) where: Base-Base interactions energy: -222.926 where: short stacking energy: -96.724 Base-Backbone interact. energy: -1.555 local terms energy: -115.111830 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -24.841 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: 4 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -251.596311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.596311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.596311 (E_RNA) where: Base-Base interactions energy: -148.270 where: short stacking energy: -57.389 Base-Backbone interact. energy: -0.358 local terms energy: -102.968106 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -6.839 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: 6 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -279.603714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.603714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.603714 (E_RNA) where: Base-Base interactions energy: -163.164 where: short stacking energy: -64.295 Base-Backbone interact. energy: 0.208 local terms energy: -116.982998 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -15.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -191.321655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.321655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.321655 (E_RNA) where: Base-Base interactions energy: -104.629 where: short stacking energy: -59.422 Base-Backbone interact. energy: 1.477 local terms energy: -88.529252 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -107.480019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.480019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.480019 (E_RNA) where: Base-Base interactions energy: -24.740 where: short stacking energy: -21.596 Base-Backbone interact. energy: 0.458 local terms energy: -83.197406 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -494.018519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.018519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.018519 (E_RNA) where: Base-Base interactions energy: -345.445 where: short stacking energy: -132.989 Base-Backbone interact. energy: 0.261 local terms energy: -148.834365 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -445.910030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.910030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.910030 (E_RNA) where: Base-Base interactions energy: -312.320 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.057 local terms energy: -133.532616 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -34.562 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: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -353.230284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.230284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.230284 (E_RNA) where: Base-Base interactions energy: -227.990 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.669 local terms energy: -124.571114 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -25.466 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: 2 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -327.428401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.428401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.428401 (E_RNA) where: Base-Base interactions energy: -205.943 where: short stacking energy: -94.540 Base-Backbone interact. energy: -0.419 local terms energy: -121.075102 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -241.294160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.294160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.294160 (E_RNA) where: Base-Base interactions energy: -133.039 where: short stacking energy: -61.882 Base-Backbone interact. energy: 0.001 local terms energy: -108.256467 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -296.883973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.883973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.883973 (E_RNA) where: Base-Base interactions energy: -191.144 where: short stacking energy: -80.985 Base-Backbone interact. energy: 1.301 local terms energy: -107.041182 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -193.717723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.717723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.717723 (E_RNA) where: Base-Base interactions energy: -104.336 where: short stacking energy: -55.259 Base-Backbone interact. energy: 0.795 local terms energy: -90.176034 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: 6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -133.583232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.583232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.583232 (E_RNA) where: Base-Base interactions energy: -47.345 where: short stacking energy: -40.898 Base-Backbone interact. energy: -0.820 local terms energy: -85.418051 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -1.650 tors. eta vs tors. theta energy: 0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -493.885245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.885245 (E_RNA) where: Base-Base interactions energy: -341.855 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.307 local terms energy: -151.723473 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -428.849895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.849895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.849895 (E_RNA) where: Base-Base interactions energy: -290.648 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.033 local terms energy: -138.169251 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -363.672651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.672651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.672651 (E_RNA) where: Base-Base interactions energy: -238.292 where: short stacking energy: -107.702 Base-Backbone interact. energy: 0.967 local terms energy: -126.348114 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -346.246554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.246554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.246554 (E_RNA) where: Base-Base interactions energy: -224.379 where: short stacking energy: -101.894 Base-Backbone interact. energy: 0.860 local terms energy: -122.726787 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -305.241689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.241689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.241689 (E_RNA) where: Base-Base interactions energy: -184.311 where: short stacking energy: -93.454 Base-Backbone interact. energy: 1.250 local terms energy: -122.180224 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -22.804 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: 4 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -259.352518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.352518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.352518 (E_RNA) where: Base-Base interactions energy: -158.986 where: short stacking energy: -77.544 Base-Backbone interact. energy: 0.640 local terms energy: -101.006729 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -187.371595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.371595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.371595 (E_RNA) where: Base-Base interactions energy: -86.422 where: short stacking energy: -45.201 Base-Backbone interact. energy: -1.360 local terms energy: -99.588723 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -118.575275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.575275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.575275 (E_RNA) where: Base-Base interactions energy: -31.832 where: short stacking energy: -24.132 Base-Backbone interact. energy: -1.562 local terms energy: -85.180808 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: 5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -490.032726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.032726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.032726 (E_RNA) where: Base-Base interactions energy: -340.856 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.600 local terms energy: -148.576141 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -450.965458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.965458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.965458 (E_RNA) where: Base-Base interactions energy: -318.071 where: short stacking energy: -129.071 Base-Backbone interact. energy: -0.651 local terms energy: -132.243488 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.603 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: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -375.775241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.775241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.775241 (E_RNA) where: Base-Base interactions energy: -238.421 where: short stacking energy: -106.056 Base-Backbone interact. energy: -1.227 local terms energy: -136.127706 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -359.877324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.877324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.877324 (E_RNA) where: Base-Base interactions energy: -239.555 where: short stacking energy: -103.948 Base-Backbone interact. energy: 0.479 local terms energy: -120.801021 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -298.363311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.363311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.363311 (E_RNA) where: Base-Base interactions energy: -194.223 where: short stacking energy: -91.391 Base-Backbone interact. energy: -0.753 local terms energy: -103.552301 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -286.527465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.527465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.527465 (E_RNA) where: Base-Base interactions energy: -179.422 where: short stacking energy: -77.396 Base-Backbone interact. energy: 1.100 local terms energy: -108.205241 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -185.646500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.646500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.646500 (E_RNA) where: Base-Base interactions energy: -101.693 where: short stacking energy: -50.114 Base-Backbone interact. energy: -0.098 local terms energy: -83.855084 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: 0.681 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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -127.907552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.907552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.907552 (E_RNA) where: Base-Base interactions energy: -52.374 where: short stacking energy: -43.235 Base-Backbone interact. energy: 5.585 local terms energy: -81.118815 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: 0.182 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: 338 Temperature: 0.900000 Total energy: -495.337921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.337921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.337921 (E_RNA) where: Base-Base interactions energy: -341.412 where: short stacking energy: -147.020 Base-Backbone interact. energy: 0.840 local terms energy: -154.766233 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -38.319 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: 7 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -438.059063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.059063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.059063 (E_RNA) where: Base-Base interactions energy: -311.884 where: short stacking energy: -114.133 Base-Backbone interact. energy: -0.227 local terms energy: -125.947978 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -359.062534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.062534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.062534 (E_RNA) where: Base-Base interactions energy: -234.390 where: short stacking energy: -88.459 Base-Backbone interact. energy: -0.894 local terms energy: -123.778265 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -355.910919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.910919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.910919 (E_RNA) where: Base-Base interactions energy: -226.205 where: short stacking energy: -108.900 Base-Backbone interact. energy: -0.536 local terms energy: -129.169799 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -306.911602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.911602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.911602 (E_RNA) where: Base-Base interactions energy: -197.840 where: short stacking energy: -89.844 Base-Backbone interact. energy: -0.444 local terms energy: -109.191578 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -276.628571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.628571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.628571 (E_RNA) where: Base-Base interactions energy: -166.026 where: short stacking energy: -77.466 Base-Backbone interact. energy: -0.886 local terms energy: -109.716957 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -14.802 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: 5 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -196.310277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.310277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.310277 (E_RNA) where: Base-Base interactions energy: -115.772 where: short stacking energy: -60.709 Base-Backbone interact. energy: -1.649 local terms energy: -78.888728 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -1.708 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: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -145.200622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.200622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.200622 (E_RNA) where: Base-Base interactions energy: -60.396 where: short stacking energy: -52.095 Base-Backbone interact. energy: 0.146 local terms energy: -84.950017 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -3.807 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: 339 Temperature: 0.900000 Total energy: -475.687595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.687595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.687595 (E_RNA) where: Base-Base interactions energy: -324.997 where: short stacking energy: -138.468 Base-Backbone interact. energy: -0.697 local terms energy: -149.993076 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -36.642 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -426.680207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.680207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.680207 (E_RNA) where: Base-Base interactions energy: -303.822 where: short stacking energy: -110.710 Base-Backbone interact. energy: -0.166 local terms energy: -122.692187 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -28.277 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: 1 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -396.123438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.123438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.123438 (E_RNA) where: Base-Base interactions energy: -250.623 where: short stacking energy: -121.079 Base-Backbone interact. energy: 1.418 local terms energy: -146.917760 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -354.419711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.419711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.419711 (E_RNA) where: Base-Base interactions energy: -224.709 where: short stacking energy: -112.204 Base-Backbone interact. energy: -2.003 local terms energy: -127.707908 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -300.556609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.556609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.556609 (E_RNA) where: Base-Base interactions energy: -201.545 where: short stacking energy: -79.409 Base-Backbone interact. energy: 2.128 local terms energy: -101.140038 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -265.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.579605 (E_RNA) where: Base-Base interactions energy: -159.279 where: short stacking energy: -69.656 Base-Backbone interact. energy: 1.290 local terms energy: -107.590080 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -209.594667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.594667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.594667 (E_RNA) where: Base-Base interactions energy: -116.984 where: short stacking energy: -65.813 Base-Backbone interact. energy: -0.342 local terms energy: -92.267825 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -12.418 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -138.139958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.139958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.139958 (E_RNA) where: Base-Base interactions energy: -52.705 where: short stacking energy: -31.189 Base-Backbone interact. energy: -1.267 local terms energy: -84.167728 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: 1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -483.501869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.501869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.501869 (E_RNA) where: Base-Base interactions energy: -333.547 where: short stacking energy: -124.404 Base-Backbone interact. energy: -0.039 local terms energy: -149.915592 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -472.112017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.112017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.112017 (E_RNA) where: Base-Base interactions energy: -326.959 where: short stacking energy: -133.546 Base-Backbone interact. energy: -0.470 local terms energy: -144.683233 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -349.602079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.602079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.602079 (E_RNA) where: Base-Base interactions energy: -210.690 where: short stacking energy: -97.168 Base-Backbone interact. energy: -0.423 local terms energy: -138.488603 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -383.202541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.202541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.202541 (E_RNA) where: Base-Base interactions energy: -243.112 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.002 local terms energy: -140.088699 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -32.693 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: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -288.013564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.013564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.013564 (E_RNA) where: Base-Base interactions energy: -179.150 where: short stacking energy: -86.476 Base-Backbone interact. energy: -0.429 local terms energy: -108.434840 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -26.162 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: 6 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -250.818678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.818678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.818678 (E_RNA) where: Base-Base interactions energy: -145.951 where: short stacking energy: -62.334 Base-Backbone interact. energy: -0.717 local terms energy: -106.002718 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -188.602459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.602459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.602459 (E_RNA) where: Base-Base interactions energy: -102.887 where: short stacking energy: -45.492 Base-Backbone interact. energy: 1.995 local terms energy: -87.739899 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -133.784846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.784846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.784846 (E_RNA) where: Base-Base interactions energy: -53.916 where: short stacking energy: -39.640 Base-Backbone interact. energy: 0.743 local terms energy: -80.612124 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: 5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -483.463029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.463029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.463029 (E_RNA) where: Base-Base interactions energy: -339.650 where: short stacking energy: -140.114 Base-Backbone interact. energy: -0.124 local terms energy: -143.689110 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -36.301 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: 7 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -459.689847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.689847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.689847 (E_RNA) where: Base-Base interactions energy: -327.288 where: short stacking energy: -135.391 Base-Backbone interact. energy: 1.207 local terms energy: -133.608253 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -368.968183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.968183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.968183 (E_RNA) where: Base-Base interactions energy: -229.441 where: short stacking energy: -104.157 Base-Backbone interact. energy: 0.074 local terms energy: -139.601320 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -374.227810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.227810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227810 (E_RNA) where: Base-Base interactions energy: -244.512 where: short stacking energy: -100.632 Base-Backbone interact. energy: -1.942 local terms energy: -127.966945 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -259.802037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.802037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.802037 (E_RNA) where: Base-Base interactions energy: -161.458 where: short stacking energy: -75.492 Base-Backbone interact. energy: -0.086 local terms energy: -98.257746 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -260.202965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.202965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.202965 (E_RNA) where: Base-Base interactions energy: -162.977 where: short stacking energy: -58.174 Base-Backbone interact. energy: -2.173 local terms energy: -95.263951 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -206.487486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.487486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.487486 (E_RNA) where: Base-Base interactions energy: -121.911 where: short stacking energy: -55.913 Base-Backbone interact. energy: -0.587 local terms energy: -83.989526 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -118.502104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.502104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.502104 (E_RNA) where: Base-Base interactions energy: -41.415 where: short stacking energy: -32.569 Base-Backbone interact. energy: 0.861 local terms energy: -77.948761 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: 2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -497.194266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.194266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.194266 (E_RNA) where: Base-Base interactions energy: -346.781 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.096 local terms energy: -150.317355 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -38.116 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: 7 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -455.195891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.195891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.195891 (E_RNA) where: Base-Base interactions energy: -313.430 where: short stacking energy: -126.021 Base-Backbone interact. energy: -0.155 local terms energy: -141.610989 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -31.795 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: 342 Temperature: 1.028571 Total energy: -379.480796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.480796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.480796 (E_RNA) where: Base-Base interactions energy: -262.398 where: short stacking energy: -109.785 Base-Backbone interact. energy: -2.268 local terms energy: -114.814829 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -368.485634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.485634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.485634 (E_RNA) where: Base-Base interactions energy: -232.666 where: short stacking energy: -107.642 Base-Backbone interact. energy: -0.243 local terms energy: -135.575744 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -11.689 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -245.454609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.454609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.454609 (E_RNA) where: Base-Base interactions energy: -151.155 where: short stacking energy: -67.962 Base-Backbone interact. energy: -0.206 local terms energy: -94.525673 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -266.553346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.553346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.553346 (E_RNA) where: Base-Base interactions energy: -165.846 where: short stacking energy: -68.553 Base-Backbone interact. energy: -1.063 local terms energy: -99.893115 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -196.300166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.300166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.300166 (E_RNA) where: Base-Base interactions energy: -108.360 where: short stacking energy: -55.936 Base-Backbone interact. energy: -0.252 local terms energy: -87.688193 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -4.509 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: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -119.290474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.290474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.290474 (E_RNA) where: Base-Base interactions energy: -42.096 where: short stacking energy: -35.065 Base-Backbone interact. energy: 0.182 local terms energy: -77.376634 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: 2.609 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: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -481.767342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.767342 (E_RNA) where: Base-Base interactions energy: -334.658 where: short stacking energy: -126.823 Base-Backbone interact. energy: -0.689 local terms energy: -146.419933 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -479.937252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.937252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.937252 (E_RNA) where: Base-Base interactions energy: -334.288 where: short stacking energy: -134.156 Base-Backbone interact. energy: -1.379 local terms energy: -144.269825 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -385.928784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.928784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.928784 (E_RNA) where: Base-Base interactions energy: -246.970 where: short stacking energy: -107.481 Base-Backbone interact. energy: -1.074 local terms energy: -137.884949 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -33.016 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: 343 Temperature: 1.092857 Total energy: -340.780813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.780813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.780813 (E_RNA) where: Base-Base interactions energy: -211.570 where: short stacking energy: -95.111 Base-Backbone interact. energy: 0.114 local terms energy: -129.325068 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -251.531277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.531277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.531277 (E_RNA) where: Base-Base interactions energy: -159.935 where: short stacking energy: -65.367 Base-Backbone interact. energy: -1.671 local terms energy: -90.141144 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -251.277562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.277562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.277562 (E_RNA) where: Base-Base interactions energy: -150.414 where: short stacking energy: -66.371 Base-Backbone interact. energy: -0.701 local terms energy: -100.162774 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -7.575 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: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -198.588434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.588434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.588434 (E_RNA) where: Base-Base interactions energy: -98.144 where: short stacking energy: -39.981 Base-Backbone interact. energy: -0.249 local terms energy: -100.387688 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: 3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -106.172648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.172648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.172648 (E_RNA) where: Base-Base interactions energy: -37.582 where: short stacking energy: -26.921 Base-Backbone interact. energy: 0.273 local terms energy: -68.915837 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: 4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -491.165613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.165613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.165613 (E_RNA) where: Base-Base interactions energy: -348.584 where: short stacking energy: -146.782 Base-Backbone interact. energy: 0.063 local terms energy: -142.644534 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -39.483 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: 7 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -457.919283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.919283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.919283 (E_RNA) where: Base-Base interactions energy: -321.812 where: short stacking energy: -125.976 Base-Backbone interact. energy: -0.110 local terms energy: -135.997410 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -392.380721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.380721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.380721 (E_RNA) where: Base-Base interactions energy: -254.880 where: short stacking energy: -105.759 Base-Backbone interact. energy: -0.210 local terms energy: -137.291305 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -329.567969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.567969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.567969 (E_RNA) where: Base-Base interactions energy: -211.001 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.079 local terms energy: -118.488208 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -269.184049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.184049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.184049 (E_RNA) where: Base-Base interactions energy: -162.108 where: short stacking energy: -74.831 Base-Backbone interact. energy: -1.012 local terms energy: -107.639484 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -9.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -242.195995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.195995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.195995 (E_RNA) where: Base-Base interactions energy: -140.842 where: short stacking energy: -72.681 Base-Backbone interact. energy: -1.213 local terms energy: -100.140592 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -206.329068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.329068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.329068 (E_RNA) where: Base-Base interactions energy: -105.947 where: short stacking energy: -56.864 Base-Backbone interact. energy: -0.368 local terms energy: -100.034026 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -18.454 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: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -127.615644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.615644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.615644 (E_RNA) where: Base-Base interactions energy: -47.686 where: short stacking energy: -41.218 Base-Backbone interact. energy: -0.329 local terms energy: -79.601266 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: 5.203 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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -482.911085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.911085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.911085 (E_RNA) where: Base-Base interactions energy: -335.218 where: short stacking energy: -135.893 Base-Backbone interact. energy: 0.232 local terms energy: -147.925005 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -470.046572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.046572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.046572 (E_RNA) where: Base-Base interactions energy: -334.045 where: short stacking energy: -129.108 Base-Backbone interact. energy: -0.945 local terms energy: -135.057251 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -33.261 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: 1 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -382.158304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.158304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.158304 (E_RNA) where: Base-Base interactions energy: -252.601 where: short stacking energy: -113.501 Base-Backbone interact. energy: -1.712 local terms energy: -127.845370 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -323.574274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.574274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.574274 (E_RNA) where: Base-Base interactions energy: -201.837 where: short stacking energy: -87.694 Base-Backbone interact. energy: -1.211 local terms energy: -120.526743 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -247.252352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.252352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.252352 (E_RNA) where: Base-Base interactions energy: -143.676 where: short stacking energy: -64.346 Base-Backbone interact. energy: -0.371 local terms energy: -103.205481 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -230.115811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.115811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.115811 (E_RNA) where: Base-Base interactions energy: -127.670 where: short stacking energy: -69.977 Base-Backbone interact. energy: 0.340 local terms energy: -102.785784 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -199.795653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.795653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.795653 (E_RNA) where: Base-Base interactions energy: -103.257 where: short stacking energy: -48.797 Base-Backbone interact. energy: 0.407 local terms energy: -96.945799 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -109.055899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.055899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.055899 (E_RNA) where: Base-Base interactions energy: -39.459 where: short stacking energy: -30.594 Base-Backbone interact. energy: -0.970 local terms energy: -68.626558 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: 8.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -478.196357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.196357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.196357 (E_RNA) where: Base-Base interactions energy: -333.844 where: short stacking energy: -125.266 Base-Backbone interact. energy: -1.008 local terms energy: -143.343926 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -473.670299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.670299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.670299 (E_RNA) where: Base-Base interactions energy: -326.182 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.104 local terms energy: -147.384029 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -36.364 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: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -388.919994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.919994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.919994 (E_RNA) where: Base-Base interactions energy: -251.424 where: short stacking energy: -108.847 Base-Backbone interact. energy: -0.651 local terms energy: -136.844770 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -320.308104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.308104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.308104 (E_RNA) where: Base-Base interactions energy: -199.855 where: short stacking energy: -86.241 Base-Backbone interact. energy: -0.831 local terms energy: -119.621576 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -242.664867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.664867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.664867 (E_RNA) where: Base-Base interactions energy: -128.124 where: short stacking energy: -62.866 Base-Backbone interact. energy: 0.823 local terms energy: -115.363726 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -240.401265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.401265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.401265 (E_RNA) where: Base-Base interactions energy: -132.510 where: short stacking energy: -54.221 Base-Backbone interact. energy: -1.446 local terms energy: -106.445330 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -195.134329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.134329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.134329 (E_RNA) where: Base-Base interactions energy: -107.868 where: short stacking energy: -49.386 Base-Backbone interact. energy: -0.646 local terms energy: -86.620359 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -9.008 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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -124.396047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.396047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.396047 (E_RNA) where: Base-Base interactions energy: -66.209 where: short stacking energy: -41.045 Base-Backbone interact. energy: 1.579 local terms energy: -59.794507 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: 13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -486.327421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.327421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.327421 (E_RNA) where: Base-Base interactions energy: -334.998 where: short stacking energy: -127.426 Base-Backbone interact. energy: -0.867 local terms energy: -150.461711 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -31.404 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: 347 Temperature: 0.964286 Total energy: -476.624976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.624976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.624976 (E_RNA) where: Base-Base interactions energy: -329.562 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.296 local terms energy: -146.766837 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -380.068861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.068861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.068861 (E_RNA) where: Base-Base interactions energy: -236.668 where: short stacking energy: -104.659 Base-Backbone interact. energy: -0.904 local terms energy: -142.497239 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -314.783270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.783270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.783270 (E_RNA) where: Base-Base interactions energy: -201.534 where: short stacking energy: -92.478 Base-Backbone interact. energy: 1.359 local terms energy: -114.608303 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -254.402049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.402049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.402049 (E_RNA) where: Base-Base interactions energy: -152.057 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.574 local terms energy: -101.770491 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -231.574480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.574480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.574480 (E_RNA) where: Base-Base interactions energy: -130.758 where: short stacking energy: -66.390 Base-Backbone interact. energy: 0.712 local terms energy: -101.528552 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -194.780107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.780107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.780107 (E_RNA) where: Base-Base interactions energy: -100.356 where: short stacking energy: -46.179 Base-Backbone interact. energy: -0.694 local terms energy: -93.730039 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -114.488490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.488490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.488490 (E_RNA) where: Base-Base interactions energy: -43.204 where: short stacking energy: -27.826 Base-Backbone interact. energy: 1.288 local terms energy: -72.572023 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: 11.967 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: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -480.879855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.879855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.879855 (E_RNA) where: Base-Base interactions energy: -337.556 where: short stacking energy: -141.969 Base-Backbone interact. energy: 0.109 local terms energy: -143.432036 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -458.346754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.346754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.346754 (E_RNA) where: Base-Base interactions energy: -330.470 where: short stacking energy: -127.019 Base-Backbone interact. energy: 0.168 local terms energy: -128.045362 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -29.752 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: 1 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -400.415946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.415946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.415946 (E_RNA) where: Base-Base interactions energy: -260.872 where: short stacking energy: -112.853 Base-Backbone interact. energy: 0.303 local terms energy: -139.847374 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -330.219279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.219279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.219279 (E_RNA) where: Base-Base interactions energy: -210.418 where: short stacking energy: -80.221 Base-Backbone interact. energy: 0.893 local terms energy: -120.693978 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -267.907203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.907203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.907203 (E_RNA) where: Base-Base interactions energy: -158.127 where: short stacking energy: -74.175 Base-Backbone interact. energy: -1.311 local terms energy: -108.708159 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -239.453594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.453594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.453594 (E_RNA) where: Base-Base interactions energy: -145.709 where: short stacking energy: -63.595 Base-Backbone interact. energy: 0.374 local terms energy: -94.119357 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -136.262353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.262353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.262353 (E_RNA) where: Base-Base interactions energy: -50.752 where: short stacking energy: -39.400 Base-Backbone interact. energy: -1.054 local terms energy: -84.455927 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: 3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -190.162919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.162919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.162919 (E_RNA) where: Base-Base interactions energy: -113.292 where: short stacking energy: -69.235 Base-Backbone interact. energy: -0.998 local terms energy: -75.873667 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -481.385865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.385865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.385865 (E_RNA) where: Base-Base interactions energy: -331.140 where: short stacking energy: -140.391 Base-Backbone interact. energy: -0.453 local terms energy: -149.793500 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -462.813543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.813543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.813543 (E_RNA) where: Base-Base interactions energy: -323.146 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.281 local terms energy: -139.386554 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -388.024767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.024767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.024767 (E_RNA) where: Base-Base interactions energy: -261.181 where: short stacking energy: -110.143 Base-Backbone interact. energy: -0.646 local terms energy: -126.298713 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -327.617654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.617654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.617654 (E_RNA) where: Base-Base interactions energy: -214.715 where: short stacking energy: -96.713 Base-Backbone interact. energy: -0.263 local terms energy: -113.237382 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -11.925 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: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -271.230178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.230178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.230178 (E_RNA) where: Base-Base interactions energy: -163.612 where: short stacking energy: -75.185 Base-Backbone interact. energy: 1.179 local terms energy: -109.131706 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -201.785802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.785802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.785802 (E_RNA) where: Base-Base interactions energy: -106.891 where: short stacking energy: -50.403 Base-Backbone interact. energy: -1.221 local terms energy: -93.674135 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -0.496 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: 3 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -168.416419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.416419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.416419 (E_RNA) where: Base-Base interactions energy: -86.492 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.533 local terms energy: -81.391184 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -166.881316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.881316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.881316 (E_RNA) where: Base-Base interactions energy: -76.779 where: short stacking energy: -41.980 Base-Backbone interact. energy: 1.481 local terms energy: -91.583252 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -474.623972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.623972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.623972 (E_RNA) where: Base-Base interactions energy: -345.361 where: short stacking energy: -123.770 Base-Backbone interact. energy: -0.170 local terms energy: -129.092223 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -464.544321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.544321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.544321 (E_RNA) where: Base-Base interactions energy: -318.143 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.042 local terms energy: -146.359089 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -389.976573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.976573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.976573 (E_RNA) where: Base-Base interactions energy: -250.824 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.981 local terms energy: -138.171238 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -330.917750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.917750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.917750 (E_RNA) where: Base-Base interactions energy: -221.854 where: short stacking energy: -93.001 Base-Backbone interact. energy: -0.785 local terms energy: -108.279293 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -263.616138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.616138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.616138 (E_RNA) where: Base-Base interactions energy: -163.092 where: short stacking energy: -84.611 Base-Backbone interact. energy: -0.289 local terms energy: -100.549670 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -242.212977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.212977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.212977 (E_RNA) where: Base-Base interactions energy: -139.864 where: short stacking energy: -76.040 Base-Backbone interact. energy: -1.444 local terms energy: -100.904106 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -207.021746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.021746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.021746 (E_RNA) where: Base-Base interactions energy: -101.037 where: short stacking energy: -57.777 Base-Backbone interact. energy: -1.153 local terms energy: -104.831432 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -9.292 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: 350 Temperature: 1.350000 Total energy: -109.175203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.175203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.175203 (E_RNA) where: Base-Base interactions energy: -24.052 where: short stacking energy: -18.330 Base-Backbone interact. energy: -1.412 local terms energy: -83.712012 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: 12.908 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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -482.125375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.125375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.125375 (E_RNA) where: Base-Base interactions energy: -347.587 where: short stacking energy: -121.030 Base-Backbone interact. energy: -0.045 local terms energy: -134.493619 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -456.978867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.978867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.978867 (E_RNA) where: Base-Base interactions energy: -325.265 where: short stacking energy: -129.610 Base-Backbone interact. energy: -0.085 local terms energy: -131.628505 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -375.013200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.013200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.013200 (E_RNA) where: Base-Base interactions energy: -252.383 where: short stacking energy: -95.781 Base-Backbone interact. energy: -2.130 local terms energy: -120.500977 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -337.804746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.804746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.804746 (E_RNA) where: Base-Base interactions energy: -222.225 where: short stacking energy: -85.824 Base-Backbone interact. energy: -0.769 local terms energy: -114.810124 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -274.974742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.974742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.974742 (E_RNA) where: Base-Base interactions energy: -165.135 where: short stacking energy: -74.167 Base-Backbone interact. energy: -0.618 local terms energy: -111.119531 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -233.514274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.514274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.514274 (E_RNA) where: Base-Base interactions energy: -135.399 where: short stacking energy: -68.088 Base-Backbone interact. energy: 1.260 local terms energy: -99.375093 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -7.791 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: 5 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -180.738613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.738613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.738613 (E_RNA) where: Base-Base interactions energy: -88.673 where: short stacking energy: -50.601 Base-Backbone interact. energy: 0.358 local terms energy: -92.423982 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -8.819 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: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -123.301115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.301115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.301115 (E_RNA) where: Base-Base interactions energy: -49.053 where: short stacking energy: -38.273 Base-Backbone interact. energy: -0.288 local terms energy: -73.960455 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: 3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -471.178589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.178589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.178589 (E_RNA) where: Base-Base interactions energy: -330.117 where: short stacking energy: -131.861 Base-Backbone interact. energy: 0.070 local terms energy: -141.131476 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -23.795 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: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -489.035631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.035631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.035631 (E_RNA) where: Base-Base interactions energy: -348.265 where: short stacking energy: -125.202 Base-Backbone interact. energy: 3.703 local terms energy: -144.473629 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -377.382987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.382987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.382987 (E_RNA) where: Base-Base interactions energy: -248.873 where: short stacking energy: -101.553 Base-Backbone interact. energy: -3.744 local terms energy: -124.765820 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -303.591759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.591759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.591759 (E_RNA) where: Base-Base interactions energy: -202.868 where: short stacking energy: -87.309 Base-Backbone interact. energy: 1.022 local terms energy: -101.746308 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -12.151 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: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -293.395198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.395198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.395198 (E_RNA) where: Base-Base interactions energy: -185.954 where: short stacking energy: -84.865 Base-Backbone interact. energy: -0.318 local terms energy: -108.039586 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -249.420678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.420678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.420678 (E_RNA) where: Base-Base interactions energy: -145.367 where: short stacking energy: -70.235 Base-Backbone interact. energy: -0.672 local terms energy: -103.381918 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -181.484228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.484228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.484228 (E_RNA) where: Base-Base interactions energy: -88.342 where: short stacking energy: -37.954 Base-Backbone interact. energy: -0.240 local terms energy: -92.902712 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: 4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -128.564997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.564997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.564997 (E_RNA) where: Base-Base interactions energy: -58.511 where: short stacking energy: -33.221 Base-Backbone interact. energy: 1.691 local terms energy: -71.745139 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: 8.873 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -468.707926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.707926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.707926 (E_RNA) where: Base-Base interactions energy: -316.897 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.205 local terms energy: -151.606274 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -486.435309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.435309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.435309 (E_RNA) where: Base-Base interactions energy: -344.113 where: short stacking energy: -124.697 Base-Backbone interact. energy: 1.572 local terms energy: -143.894661 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -387.603355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.603355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.603355 (E_RNA) where: Base-Base interactions energy: -265.643 where: short stacking energy: -121.472 Base-Backbone interact. energy: 0.779 local terms energy: -122.745574 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -302.883769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.883769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.883769 (E_RNA) where: Base-Base interactions energy: -187.615 where: short stacking energy: -88.539 Base-Backbone interact. energy: -0.395 local terms energy: -115.544513 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -290.954695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.954695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.954695 (E_RNA) where: Base-Base interactions energy: -180.918 where: short stacking energy: -75.393 Base-Backbone interact. energy: -1.321 local terms energy: -108.910684 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -226.423646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.423646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.423646 (E_RNA) where: Base-Base interactions energy: -115.030 where: short stacking energy: -69.535 Base-Backbone interact. energy: -0.499 local terms energy: -110.894399 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -201.823500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.823500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.823500 (E_RNA) where: Base-Base interactions energy: -96.978 where: short stacking energy: -60.696 Base-Backbone interact. energy: -0.214 local terms energy: -104.632370 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -143.319716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.319716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.319716 (E_RNA) where: Base-Base interactions energy: -56.562 where: short stacking energy: -30.939 Base-Backbone interact. energy: 0.779 local terms energy: -87.536344 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: 1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -502.311595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.311595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.311595 (E_RNA) where: Base-Base interactions energy: -363.425 where: short stacking energy: -126.439 Base-Backbone interact. energy: -0.648 local terms energy: -138.239053 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -460.160051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.160051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.160051 (E_RNA) where: Base-Base interactions energy: -316.288 where: short stacking energy: -123.599 Base-Backbone interact. energy: 0.725 local terms energy: -144.597491 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -33.473 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: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -387.402786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.402786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.402786 (E_RNA) where: Base-Base interactions energy: -259.438 where: short stacking energy: -111.469 Base-Backbone interact. energy: 2.462 local terms energy: -130.426981 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -28.315 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: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -282.066791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.066791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.066791 (E_RNA) where: Base-Base interactions energy: -150.750 where: short stacking energy: -63.362 Base-Backbone interact. energy: -0.588 local terms energy: -130.728531 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -311.099428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.099428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.099428 (E_RNA) where: Base-Base interactions energy: -205.827 where: short stacking energy: -94.305 Base-Backbone interact. energy: -0.768 local terms energy: -104.504913 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -18.785 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: 4 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -242.740063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.740063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.740063 (E_RNA) where: Base-Base interactions energy: -141.870 where: short stacking energy: -56.726 Base-Backbone interact. energy: -0.383 local terms energy: -100.487260 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -113.275532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.275532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.275532 (E_RNA) where: Base-Base interactions energy: -29.510 where: short stacking energy: -22.295 Base-Backbone interact. energy: 1.078 local terms energy: -84.843559 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: 8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -171.710985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.710985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.710985 (E_RNA) where: Base-Base interactions energy: -97.640 where: short stacking energy: -40.288 Base-Backbone interact. energy: -0.411 local terms energy: -73.659820 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -502.508898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.508898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.508898 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -135.393 Base-Backbone interact. energy: 2.597 local terms energy: -140.224689 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -33.833 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: 1 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -418.650062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.650062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.650062 (E_RNA) where: Base-Base interactions energy: -275.662 where: short stacking energy: -115.847 Base-Backbone interact. energy: 0.967 local terms energy: -143.955273 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -446.067844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.067844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.067844 (E_RNA) where: Base-Base interactions energy: -305.588 where: short stacking energy: -125.534 Base-Backbone interact. energy: 1.781 local terms energy: -142.260691 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -335.275241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.275241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.275241 (E_RNA) where: Base-Base interactions energy: -204.362 where: short stacking energy: -92.618 Base-Backbone interact. energy: -0.904 local terms energy: -131.576236 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -276.458120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.458120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.458120 (E_RNA) where: Base-Base interactions energy: -165.119 where: short stacking energy: -81.216 Base-Backbone interact. energy: -0.454 local terms energy: -110.993123 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -235.169410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.169410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.169410 (E_RNA) where: Base-Base interactions energy: -134.437 where: short stacking energy: -68.684 Base-Backbone interact. energy: -1.363 local terms energy: -99.368967 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -182.854316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.854316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.854316 (E_RNA) where: Base-Base interactions energy: -85.816 where: short stacking energy: -47.035 Base-Backbone interact. energy: -2.150 local terms energy: -95.332810 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: 1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -115.469972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.469972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.469972 (E_RNA) where: Base-Base interactions energy: -41.211 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.301 local terms energy: -73.958130 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: 6.923 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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -501.368653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.368653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.368653 (E_RNA) where: Base-Base interactions energy: -354.204 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.191 local terms energy: -146.974273 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -30.800 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: 1 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -402.435638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.435638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.435638 (E_RNA) where: Base-Base interactions energy: -269.759 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.801 local terms energy: -131.876527 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -447.779494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.779494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.779494 (E_RNA) where: Base-Base interactions energy: -300.355 where: short stacking energy: -110.058 Base-Backbone interact. energy: -0.341 local terms energy: -147.084118 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -34.227 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: 2 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -334.411951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.411951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.411951 (E_RNA) where: Base-Base interactions energy: -205.483 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.530 local terms energy: -129.112868 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -275.147651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.147651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.147651 (E_RNA) where: Base-Base interactions energy: -164.112 where: short stacking energy: -95.372 Base-Backbone interact. energy: -0.314 local terms energy: -110.722196 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -18.130 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: 356 Temperature: 1.221429 Total energy: -209.599358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.599358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.599358 (E_RNA) where: Base-Base interactions energy: -102.971 where: short stacking energy: -37.850 Base-Backbone interact. energy: -0.194 local terms energy: -106.554720 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.449 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: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -176.879987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.879987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.879987 (E_RNA) where: Base-Base interactions energy: -88.646 where: short stacking energy: -47.007 Base-Backbone interact. energy: -1.794 local terms energy: -86.439247 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: 1.533 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: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -126.985769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.985769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.985769 (E_RNA) where: Base-Base interactions energy: -45.007 where: short stacking energy: -39.710 Base-Backbone interact. energy: -0.230 local terms energy: -81.748988 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -500.314162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.314162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.314162 (E_RNA) where: Base-Base interactions energy: -354.117 where: short stacking energy: -133.980 Base-Backbone interact. energy: 2.048 local terms energy: -148.245787 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -458.798480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.798480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.798480 (E_RNA) where: Base-Base interactions energy: -311.857 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.135 local terms energy: -146.806791 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -384.121390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.121390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.121390 (E_RNA) where: Base-Base interactions energy: -245.593 where: short stacking energy: -106.957 Base-Backbone interact. energy: 0.020 local terms energy: -138.547516 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -338.427277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.427277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.427277 (E_RNA) where: Base-Base interactions energy: -214.077 where: short stacking energy: -88.543 Base-Backbone interact. energy: -0.461 local terms energy: -124.788133 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -280.024804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.024804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.024804 (E_RNA) where: Base-Base interactions energy: -166.633 where: short stacking energy: -74.589 Base-Backbone interact. energy: -0.737 local terms energy: -112.654771 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -17.435 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -150.000954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.000954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.000954 (E_RNA) where: Base-Base interactions energy: -55.817 where: short stacking energy: -40.197 Base-Backbone interact. energy: -1.178 local terms energy: -93.005974 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -197.719874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.719874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.719874 (E_RNA) where: Base-Base interactions energy: -113.501 where: short stacking energy: -49.821 Base-Backbone interact. energy: -0.963 local terms energy: -83.255290 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -3.272 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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -117.019471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.019471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.019471 (E_RNA) where: Base-Base interactions energy: -39.261 where: short stacking energy: -33.748 Base-Backbone interact. energy: -0.840 local terms energy: -76.919410 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: 6.308 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: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -505.762735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.762735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.762735 (E_RNA) where: Base-Base interactions energy: -367.626 where: short stacking energy: -135.733 Base-Backbone interact. energy: -0.231 local terms energy: -137.906036 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -30.471 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: 8 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -469.344216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.344216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.344216 (E_RNA) where: Base-Base interactions energy: -325.163 where: short stacking energy: -126.383 Base-Backbone interact. energy: 1.805 local terms energy: -145.986102 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -392.654903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.654903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.654903 (E_RNA) where: Base-Base interactions energy: -261.812 where: short stacking energy: -106.673 Base-Backbone interact. energy: -1.109 local terms energy: -129.734336 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -326.963743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.963743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.963743 (E_RNA) where: Base-Base interactions energy: -206.232 where: short stacking energy: -87.858 Base-Backbone interact. energy: -1.322 local terms energy: -119.409851 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -260.081899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.081899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.081899 (E_RNA) where: Base-Base interactions energy: -152.530 where: short stacking energy: -60.975 Base-Backbone interact. energy: -1.352 local terms energy: -106.199933 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -152.194295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.194295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.194295 (E_RNA) where: Base-Base interactions energy: -54.982 where: short stacking energy: -43.317 Base-Backbone interact. energy: -0.682 local terms energy: -96.529735 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -205.390377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.390377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.390377 (E_RNA) where: Base-Base interactions energy: -119.809 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.574 local terms energy: -85.007581 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -105.140129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.140129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.140129 (E_RNA) where: Base-Base interactions energy: -42.200 where: short stacking energy: -33.535 Base-Backbone interact. energy: -0.536 local terms energy: -62.403672 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: 8.147 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: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -498.436327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.436327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.436327 (E_RNA) where: Base-Base interactions energy: -358.720 where: short stacking energy: -129.641 Base-Backbone interact. energy: 0.051 local terms energy: -139.767957 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -460.621814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.621814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.621814 (E_RNA) where: Base-Base interactions energy: -323.808 where: short stacking energy: -125.351 Base-Backbone interact. energy: -0.246 local terms energy: -136.567745 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -394.046941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.046941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.046941 (E_RNA) where: Base-Base interactions energy: -261.561 where: short stacking energy: -105.953 Base-Backbone interact. energy: 1.508 local terms energy: -133.993936 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -323.479272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.479272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.479272 (E_RNA) where: Base-Base interactions energy: -210.945 where: short stacking energy: -98.656 Base-Backbone interact. energy: -0.657 local terms energy: -112.217694 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -279.549188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.549188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.549188 (E_RNA) where: Base-Base interactions energy: -170.040 where: short stacking energy: -83.168 Base-Backbone interact. energy: -0.381 local terms energy: -109.127750 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -220.904958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.904958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.904958 (E_RNA) where: Base-Base interactions energy: -131.618 where: short stacking energy: -66.216 Base-Backbone interact. energy: -0.624 local terms energy: -88.662956 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -152.504977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.504977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.504977 (E_RNA) where: Base-Base interactions energy: -66.295 where: short stacking energy: -47.860 Base-Backbone interact. energy: 1.730 local terms energy: -87.939138 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: 3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -123.176674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.176674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.176674 (E_RNA) where: Base-Base interactions energy: -40.819 where: short stacking energy: -34.480 Base-Backbone interact. energy: 1.307 local terms energy: -83.664991 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: 8.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -492.230395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.230395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.230395 (E_RNA) where: Base-Base interactions energy: -359.194 where: short stacking energy: -140.523 Base-Backbone interact. energy: -0.422 local terms energy: -132.614517 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -31.960 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -458.522325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.522325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.522325 (E_RNA) where: Base-Base interactions energy: -316.793 where: short stacking energy: -131.374 Base-Backbone interact. energy: 2.426 local terms energy: -144.155317 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -35.351 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: 1 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -377.026651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.026651 (E_RNA) where: Base-Base interactions energy: -245.062 where: short stacking energy: -103.993 Base-Backbone interact. energy: 0.166 local terms energy: -132.130165 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -286.950023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.950023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.950023 (E_RNA) where: Base-Base interactions energy: -174.473 where: short stacking energy: -79.349 Base-Backbone interact. energy: -1.672 local terms energy: -110.804857 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -306.189151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.189151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.189151 (E_RNA) where: Base-Base interactions energy: -193.263 where: short stacking energy: -81.840 Base-Backbone interact. energy: -0.583 local terms energy: -115.282796 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.939 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -238.618653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.618653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.618653 (E_RNA) where: Base-Base interactions energy: -126.540 where: short stacking energy: -71.631 Base-Backbone interact. energy: -2.056 local terms energy: -110.023033 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -9.143 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: 3 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -145.145768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.145768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.145768 (E_RNA) where: Base-Base interactions energy: -70.742 where: short stacking energy: -33.266 Base-Backbone interact. energy: 1.696 local terms energy: -76.099767 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: 12.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -111.812996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.812996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.812996 (E_RNA) where: Base-Base interactions energy: -36.209 where: short stacking energy: -27.139 Base-Backbone interact. energy: -2.357 local terms energy: -73.246500 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: 3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -489.503100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.503100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.503100 (E_RNA) where: Base-Base interactions energy: -340.791 where: short stacking energy: -138.706 Base-Backbone interact. energy: 0.251 local terms energy: -148.963763 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -479.343111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.343111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.343111 (E_RNA) where: Base-Base interactions energy: -333.065 where: short stacking energy: -133.242 Base-Backbone interact. energy: -0.203 local terms energy: -146.074253 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -374.864985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.864985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.864985 (E_RNA) where: Base-Base interactions energy: -258.884 where: short stacking energy: -102.970 Base-Backbone interact. energy: 2.833 local terms energy: -118.814422 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -318.922869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.922869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.922869 (E_RNA) where: Base-Base interactions energy: -197.871 where: short stacking energy: -93.080 Base-Backbone interact. energy: -1.069 local terms energy: -119.982740 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -318.767822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.767822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.767822 (E_RNA) where: Base-Base interactions energy: -196.415 where: short stacking energy: -93.941 Base-Backbone interact. energy: -0.339 local terms energy: -122.014350 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -246.003199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.003199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.003199 (E_RNA) where: Base-Base interactions energy: -134.100 where: short stacking energy: -78.552 Base-Backbone interact. energy: -0.487 local terms energy: -111.416139 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -16.381 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: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -158.626541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.626541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.626541 (E_RNA) where: Base-Base interactions energy: -67.328 where: short stacking energy: -55.756 Base-Backbone interact. energy: -1.128 local terms energy: -90.169847 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: 1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -103.505520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.505520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.505520 (E_RNA) where: Base-Base interactions energy: -35.620 where: short stacking energy: -24.673 Base-Backbone interact. energy: 1.278 local terms energy: -69.164004 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: 9.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -483.680103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.680103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.680103 (E_RNA) where: Base-Base interactions energy: -340.465 where: short stacking energy: -135.722 Base-Backbone interact. energy: 1.262 local terms energy: -144.476959 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -38.089 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: 7 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -465.620938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.620938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.620938 (E_RNA) where: Base-Base interactions energy: -333.367 where: short stacking energy: -130.723 Base-Backbone interact. energy: -0.323 local terms energy: -131.930287 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -385.627290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.627290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.627290 (E_RNA) where: Base-Base interactions energy: -255.184 where: short stacking energy: -105.440 Base-Backbone interact. energy: -1.267 local terms energy: -129.176368 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -313.008835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.008835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.008835 (E_RNA) where: Base-Base interactions energy: -194.511 where: short stacking energy: -83.857 Base-Backbone interact. energy: -0.289 local terms energy: -118.209722 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -17.986 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: 2 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -314.939590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.939590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.939590 (E_RNA) where: Base-Base interactions energy: -192.560 where: short stacking energy: -85.494 Base-Backbone interact. energy: 0.204 local terms energy: -122.582936 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -22.778 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -263.155487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.155487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.155487 (E_RNA) where: Base-Base interactions energy: -151.790 where: short stacking energy: -77.705 Base-Backbone interact. energy: -1.476 local terms energy: -109.889146 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -12.853 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: 3 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -126.271917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.271917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.271917 (E_RNA) where: Base-Base interactions energy: -38.578 where: short stacking energy: -27.384 Base-Backbone interact. energy: -0.339 local terms energy: -87.354202 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -15.695 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -103.948492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.948492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.948492 (E_RNA) where: Base-Base interactions energy: -38.256 where: short stacking energy: -24.745 Base-Backbone interact. energy: -0.419 local terms energy: -65.273703 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: 7.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -494.512184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.512184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.512184 (E_RNA) where: Base-Base interactions energy: -344.111 where: short stacking energy: -133.228 Base-Backbone interact. energy: -0.365 local terms energy: -150.036757 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -461.178562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.178562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.178562 (E_RNA) where: Base-Base interactions energy: -331.419 where: short stacking energy: -128.483 Base-Backbone interact. energy: -0.361 local terms energy: -129.398829 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -396.417654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.417654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.417654 (E_RNA) where: Base-Base interactions energy: -259.627 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.532 local terms energy: -136.258261 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -333.144874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.144874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.144874 (E_RNA) where: Base-Base interactions energy: -219.816 where: short stacking energy: -91.102 Base-Backbone interact. energy: 2.358 local terms energy: -115.687485 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -22.729 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: 6 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -289.877335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.877335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.877335 (E_RNA) where: Base-Base interactions energy: -188.570 where: short stacking energy: -70.379 Base-Backbone interact. energy: -1.178 local terms energy: -100.129324 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -12.699 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: 4 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -227.697117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.697117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.697117 (E_RNA) where: Base-Base interactions energy: -127.305 where: short stacking energy: -72.607 Base-Backbone interact. energy: 0.156 local terms energy: -100.548272 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -11.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -122.084786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.084786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.084786 (E_RNA) where: Base-Base interactions energy: -41.871 where: short stacking energy: -33.175 Base-Backbone interact. energy: -0.006 local terms energy: -80.207162 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -4.237 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -121.520278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.520278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.520278 (E_RNA) where: Base-Base interactions energy: -36.614 where: short stacking energy: -35.619 Base-Backbone interact. energy: -1.593 local terms energy: -83.313267 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -2.671 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: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -474.592551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.592551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.592551 (E_RNA) where: Base-Base interactions energy: -339.297 where: short stacking energy: -128.752 Base-Backbone interact. energy: 1.919 local terms energy: -137.214682 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -452.488641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.488641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.488641 (E_RNA) where: Base-Base interactions energy: -323.970 where: short stacking energy: -122.513 Base-Backbone interact. energy: 0.719 local terms energy: -129.238243 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -396.945148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.945148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.945148 (E_RNA) where: Base-Base interactions energy: -273.537 where: short stacking energy: -120.079 Base-Backbone interact. energy: -1.154 local terms energy: -122.254023 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -26.471 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: 2 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -355.998556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.998556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.998556 (E_RNA) where: Base-Base interactions energy: -227.749 where: short stacking energy: -109.383 Base-Backbone interact. energy: -1.885 local terms energy: -126.363941 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -314.738308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.738308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.738308 (E_RNA) where: Base-Base interactions energy: -198.599 where: short stacking energy: -79.389 Base-Backbone interact. energy: -1.014 local terms energy: -115.125580 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -10.977 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -213.755070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.755070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.755070 (E_RNA) where: Base-Base interactions energy: -127.717 where: short stacking energy: -63.436 Base-Backbone interact. energy: -0.318 local terms energy: -85.720378 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -8.434 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: 364 Temperature: 1.285714 Total energy: -147.732091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.732091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.732091 (E_RNA) where: Base-Base interactions energy: -56.123 where: short stacking energy: -51.932 Base-Backbone interact. energy: -0.364 local terms energy: -92.487023 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -118.724755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.724755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.724755 (E_RNA) where: Base-Base interactions energy: -40.155 where: short stacking energy: -31.487 Base-Backbone interact. energy: -0.429 local terms energy: -78.141320 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: 3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -482.327992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.327992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.327992 (E_RNA) where: Base-Base interactions energy: -334.433 where: short stacking energy: -135.474 Base-Backbone interact. energy: 1.140 local terms energy: -149.035071 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -469.185438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.185438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.185438 (E_RNA) where: Base-Base interactions energy: -327.026 where: short stacking energy: -116.209 Base-Backbone interact. energy: -0.184 local terms energy: -141.976165 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -381.864829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.864829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.864829 (E_RNA) where: Base-Base interactions energy: -253.702 where: short stacking energy: -103.849 Base-Backbone interact. energy: 0.252 local terms energy: -128.415263 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -350.587183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.587183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.587183 (E_RNA) where: Base-Base interactions energy: -222.561 where: short stacking energy: -93.057 Base-Backbone interact. energy: -0.498 local terms energy: -127.528152 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -292.651972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.651972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.651972 (E_RNA) where: Base-Base interactions energy: -185.529 where: short stacking energy: -73.072 Base-Backbone interact. energy: -1.354 local terms energy: -105.768178 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -13.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -224.037712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.037712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.037712 (E_RNA) where: Base-Base interactions energy: -122.639 where: short stacking energy: -65.687 Base-Backbone interact. energy: -0.618 local terms energy: -100.780415 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -144.169228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.169228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.169228 (E_RNA) where: Base-Base interactions energy: -48.400 where: short stacking energy: -44.446 Base-Backbone interact. energy: -0.600 local terms energy: -95.169051 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -119.836751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.836751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.836751 (E_RNA) where: Base-Base interactions energy: -40.284 where: short stacking energy: -21.022 Base-Backbone interact. energy: -1.451 local terms energy: -78.309263 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: 7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -486.104224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.104224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.104224 (E_RNA) where: Base-Base interactions energy: -342.182 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.799 local terms energy: -143.123343 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -32.003 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: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -450.728442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.728442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.728442 (E_RNA) where: Base-Base interactions energy: -314.996 where: short stacking energy: -121.091 Base-Backbone interact. energy: 0.643 local terms energy: -136.375112 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -29.518 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: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -392.660945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.660945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.660945 (E_RNA) where: Base-Base interactions energy: -254.758 where: short stacking energy: -106.099 Base-Backbone interact. energy: -0.627 local terms energy: -137.275105 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -342.387148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.387148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.387148 (E_RNA) where: Base-Base interactions energy: -205.851 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.194 local terms energy: -136.342763 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -275.004881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.004881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.004881 (E_RNA) where: Base-Base interactions energy: -160.922 where: short stacking energy: -64.469 Base-Backbone interact. energy: -0.502 local terms energy: -113.580870 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -216.385202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.385202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.385202 (E_RNA) where: Base-Base interactions energy: -125.296 where: short stacking energy: -65.492 Base-Backbone interact. energy: -0.232 local terms energy: -90.857257 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -123.212825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.212825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.212825 (E_RNA) where: Base-Base interactions energy: -36.252 where: short stacking energy: -31.768 Base-Backbone interact. energy: -0.255 local terms energy: -86.706182 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -9.158 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: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -107.791518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.791518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.791518 (E_RNA) where: Base-Base interactions energy: -30.128 where: short stacking energy: -19.240 Base-Backbone interact. energy: -0.634 local terms energy: -77.029505 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: 6.827 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: 367 Temperature: 0.900000 Total energy: -483.815940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.815940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.815940 (E_RNA) where: Base-Base interactions energy: -339.049 where: short stacking energy: -121.528 Base-Backbone interact. energy: -1.070 local terms energy: -143.696096 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -460.963484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.963484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.963484 (E_RNA) where: Base-Base interactions energy: -319.338 where: short stacking energy: -116.472 Base-Backbone interact. energy: -0.199 local terms energy: -141.783556 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -390.585265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.585265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.585265 (E_RNA) where: Base-Base interactions energy: -259.413 where: short stacking energy: -117.419 Base-Backbone interact. energy: -0.847 local terms energy: -131.420753 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -345.860652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.860652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.860652 (E_RNA) where: Base-Base interactions energy: -222.825 where: short stacking energy: -86.000 Base-Backbone interact. energy: 0.750 local terms energy: -123.786074 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -299.471896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.471896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.471896 (E_RNA) where: Base-Base interactions energy: -189.454 where: short stacking energy: -91.230 Base-Backbone interact. energy: 2.533 local terms energy: -112.584796 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -226.747644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.747644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.747644 (E_RNA) where: Base-Base interactions energy: -126.824 where: short stacking energy: -67.755 Base-Backbone interact. energy: -0.405 local terms energy: -99.519306 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -14.967 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -140.049502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.049502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.049502 (E_RNA) where: Base-Base interactions energy: -52.432 where: short stacking energy: -31.624 Base-Backbone interact. energy: -0.629 local terms energy: -88.522909 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -3.129 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -105.362075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.362075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.362075 (E_RNA) where: Base-Base interactions energy: -32.966 where: short stacking energy: -30.838 Base-Backbone interact. energy: 0.480 local terms energy: -72.875964 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: 5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -480.435048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.435048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.435048 (E_RNA) where: Base-Base interactions energy: -343.290 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.985 local terms energy: -136.160051 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -466.318795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.318795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.318795 (E_RNA) where: Base-Base interactions energy: -326.076 where: short stacking energy: -122.939 Base-Backbone interact. energy: 0.866 local terms energy: -141.108908 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -343.161665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.161665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.161665 (E_RNA) where: Base-Base interactions energy: -230.363 where: short stacking energy: -99.941 Base-Backbone interact. energy: 2.315 local terms energy: -116.488930 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -381.275829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.275829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.275829 (E_RNA) where: Base-Base interactions energy: -245.319 where: short stacking energy: -103.833 Base-Backbone interact. energy: -0.762 local terms energy: -135.634777 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -305.939393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.939393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.939393 (E_RNA) where: Base-Base interactions energy: -194.651 where: short stacking energy: -89.920 Base-Backbone interact. energy: 1.895 local terms energy: -113.261182 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -271.539607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.539607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.539607 (E_RNA) where: Base-Base interactions energy: -156.425 where: short stacking energy: -74.595 Base-Backbone interact. energy: 1.852 local terms energy: -117.136920 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -114.319858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.319858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.319858 (E_RNA) where: Base-Base interactions energy: -37.095 where: short stacking energy: -29.051 Base-Backbone interact. energy: -0.721 local terms energy: -76.504765 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: 8.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -104.081954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.081954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.081954 (E_RNA) where: Base-Base interactions energy: -36.675 where: short stacking energy: -20.182 Base-Backbone interact. energy: 0.121 local terms energy: -67.729341 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -11.773 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: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -473.951635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.951635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.951635 (E_RNA) where: Base-Base interactions energy: -330.959 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.722 local terms energy: -142.270671 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -33.721 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: 369 Temperature: 0.964286 Total energy: -476.932148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.932148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.932148 (E_RNA) where: Base-Base interactions energy: -345.585 where: short stacking energy: -123.601 Base-Backbone interact. energy: 1.357 local terms energy: -132.704871 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -347.024352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.024352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.024352 (E_RNA) where: Base-Base interactions energy: -216.776 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.283 local terms energy: -130.304056 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -372.564303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.564303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.564303 (E_RNA) where: Base-Base interactions energy: -241.073 where: short stacking energy: -88.795 Base-Backbone interact. energy: -1.500 local terms energy: -129.991880 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -27.422 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: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -311.124732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.124732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.124732 (E_RNA) where: Base-Base interactions energy: -197.682 where: short stacking energy: -86.809 Base-Backbone interact. energy: 2.464 local terms energy: -116.366874 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -253.980958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.980958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.980958 (E_RNA) where: Base-Base interactions energy: -159.416 where: short stacking energy: -81.374 Base-Backbone interact. energy: 0.043 local terms energy: -94.608520 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -130.624632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.624632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.624632 (E_RNA) where: Base-Base interactions energy: -53.057 where: short stacking energy: -43.659 Base-Backbone interact. energy: 2.647 local terms energy: -80.213852 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: 2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -105.296449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.296449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.296449 (E_RNA) where: Base-Base interactions energy: -35.488 where: short stacking energy: -18.782 Base-Backbone interact. energy: -1.422 local terms energy: -68.386102 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: 11.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -488.771095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.771095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.771095 (E_RNA) where: Base-Base interactions energy: -351.506 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.554 local terms energy: -136.710486 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -469.905635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.905635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.905635 (E_RNA) where: Base-Base interactions energy: -328.280 where: short stacking energy: -130.038 Base-Backbone interact. energy: 0.065 local terms energy: -141.691436 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -24.582 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -372.949745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.949745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.949745 (E_RNA) where: Base-Base interactions energy: -227.012 where: short stacking energy: -92.273 Base-Backbone interact. energy: -0.336 local terms energy: -145.722985 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -326.064410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.064410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.064410 (E_RNA) where: Base-Base interactions energy: -201.386 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.798 local terms energy: -123.880606 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -287.388036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.388036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.388036 (E_RNA) where: Base-Base interactions energy: -188.469 where: short stacking energy: -74.241 Base-Backbone interact. energy: 0.245 local terms energy: -103.583386 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -255.092398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.092398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.092398 (E_RNA) where: Base-Base interactions energy: -137.583 where: short stacking energy: -66.596 Base-Backbone interact. energy: -0.332 local terms energy: -117.177677 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -106.111870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.111870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.111870 (E_RNA) where: Base-Base interactions energy: -42.937 where: short stacking energy: -18.330 Base-Backbone interact. energy: -0.111 local terms energy: -63.063744 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: 15.767 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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -122.084693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.084693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.084693 (E_RNA) where: Base-Base interactions energy: -53.800 where: short stacking energy: -36.169 Base-Backbone interact. energy: -0.743 local terms energy: -67.541701 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: 2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -484.433112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.433112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.433112 (E_RNA) where: Base-Base interactions energy: -338.160 where: short stacking energy: -122.550 Base-Backbone interact. energy: 0.811 local terms energy: -147.083672 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -33.574 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: 371 Temperature: 0.964286 Total energy: -479.887178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.887178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.887178 (E_RNA) where: Base-Base interactions energy: -334.044 where: short stacking energy: -130.041 Base-Backbone interact. energy: 0.263 local terms energy: -146.106037 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -388.793089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.793089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.793089 (E_RNA) where: Base-Base interactions energy: -266.052 where: short stacking energy: -110.891 Base-Backbone interact. energy: -0.473 local terms energy: -123.438198 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -331.599442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.599442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.599442 (E_RNA) where: Base-Base interactions energy: -211.459 where: short stacking energy: -102.117 Base-Backbone interact. energy: 0.248 local terms energy: -120.425961 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -300.866720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.866720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.866720 (E_RNA) where: Base-Base interactions energy: -184.207 where: short stacking energy: -84.429 Base-Backbone interact. energy: -1.297 local terms energy: -117.462041 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -260.134916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.134916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.134916 (E_RNA) where: Base-Base interactions energy: -146.014 where: short stacking energy: -74.071 Base-Backbone interact. energy: -0.342 local terms energy: -113.778881 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -116.340047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.340047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.340047 (E_RNA) where: Base-Base interactions energy: -50.328 where: short stacking energy: -34.917 Base-Backbone interact. energy: 1.622 local terms energy: -67.633875 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -7.490 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -118.535210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.535210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.535210 (E_RNA) where: Base-Base interactions energy: -43.631 where: short stacking energy: -20.812 Base-Backbone interact. energy: -2.206 local terms energy: -72.698446 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: 7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -494.868262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.868262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.868262 (E_RNA) where: Base-Base interactions energy: -347.742 where: short stacking energy: -126.577 Base-Backbone interact. energy: -2.238 local terms energy: -144.888436 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -25.218 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: 8 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -479.763613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.763613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.763613 (E_RNA) where: Base-Base interactions energy: -325.627 where: short stacking energy: -127.459 Base-Backbone interact. energy: 0.214 local terms energy: -154.350578 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -380.310053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.310053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.310053 (E_RNA) where: Base-Base interactions energy: -247.456 where: short stacking energy: -103.617 Base-Backbone interact. energy: -0.504 local terms energy: -132.350362 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -318.893562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.893562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.893562 (E_RNA) where: Base-Base interactions energy: -197.325 where: short stacking energy: -88.810 Base-Backbone interact. energy: -0.747 local terms energy: -120.821765 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -309.392199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.392199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.392199 (E_RNA) where: Base-Base interactions energy: -180.914 where: short stacking energy: -92.223 Base-Backbone interact. energy: -0.928 local terms energy: -128.865587 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -239.609509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.609509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.609509 (E_RNA) where: Base-Base interactions energy: -138.266 where: short stacking energy: -65.307 Base-Backbone interact. energy: -0.308 local terms energy: -101.035487 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -9.593 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: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -109.609531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.609531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.609531 (E_RNA) where: Base-Base interactions energy: -32.874 where: short stacking energy: -21.948 Base-Backbone interact. energy: -0.967 local terms energy: -75.769060 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: 9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -111.659056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.659056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.659056 (E_RNA) where: Base-Base interactions energy: -40.106 where: short stacking energy: -30.106 Base-Backbone interact. energy: -0.291 local terms energy: -71.261442 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: 3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -484.382269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.382269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.382269 (E_RNA) where: Base-Base interactions energy: -337.168 where: short stacking energy: -122.152 Base-Backbone interact. energy: -0.688 local terms energy: -146.526043 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -23.772 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -462.673916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.673916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.673916 (E_RNA) where: Base-Base interactions energy: -324.872 where: short stacking energy: -122.444 Base-Backbone interact. energy: 0.370 local terms energy: -138.171786 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -392.416476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.416476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.416476 (E_RNA) where: Base-Base interactions energy: -266.520 where: short stacking energy: -111.892 Base-Backbone interact. energy: 0.041 local terms energy: -125.937542 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -316.675658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.675658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.675658 (E_RNA) where: Base-Base interactions energy: -193.362 where: short stacking energy: -100.528 Base-Backbone interact. energy: -0.319 local terms energy: -122.994908 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -337.924199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.924199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.924199 (E_RNA) where: Base-Base interactions energy: -205.018 where: short stacking energy: -87.973 Base-Backbone interact. energy: -1.208 local terms energy: -131.915628 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -241.543494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.543494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.543494 (E_RNA) where: Base-Base interactions energy: -143.441 where: short stacking energy: -64.383 Base-Backbone interact. energy: 0.063 local terms energy: -98.166152 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -116.269090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.269090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.269090 (E_RNA) where: Base-Base interactions energy: -51.271 where: short stacking energy: -36.388 Base-Backbone interact. energy: -0.345 local terms energy: -65.222110 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: 5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -116.667769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.667769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.667769 (E_RNA) where: Base-Base interactions energy: -37.311 where: short stacking energy: -34.534 Base-Backbone interact. energy: 3.861 local terms energy: -83.217323 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -495.342432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.342432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.342432 (E_RNA) where: Base-Base interactions energy: -349.414 where: short stacking energy: -123.193 Base-Backbone interact. energy: 1.191 local terms energy: -147.119017 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -27.249 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: 8 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -456.650127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.650127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.650127 (E_RNA) where: Base-Base interactions energy: -316.631 where: short stacking energy: -125.214 Base-Backbone interact. energy: -1.688 local terms energy: -138.330914 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -395.876135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.876135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.876135 (E_RNA) where: Base-Base interactions energy: -267.015 where: short stacking energy: -99.294 Base-Backbone interact. energy: -0.711 local terms energy: -128.149560 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -27.729 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: 6 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -318.766587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.766587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.766587 (E_RNA) where: Base-Base interactions energy: -181.728 where: short stacking energy: -97.560 Base-Backbone interact. energy: -1.277 local terms energy: -135.761376 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -31.329 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: 374 Temperature: 1.157143 Total energy: -319.790027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.790027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.790027 (E_RNA) where: Base-Base interactions energy: -201.783 where: short stacking energy: -81.794 Base-Backbone interact. energy: -0.207 local terms energy: -117.799969 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -24.484 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: 4 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -265.266387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.266387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.266387 (E_RNA) where: Base-Base interactions energy: -154.517 where: short stacking energy: -83.276 Base-Backbone interact. energy: -0.201 local terms energy: -110.548115 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -153.657149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.657149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.657149 (E_RNA) where: Base-Base interactions energy: -54.806 where: short stacking energy: -52.393 Base-Backbone interact. energy: -0.483 local terms energy: -98.968726 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: 3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -131.356195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.356195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.356195 (E_RNA) where: Base-Base interactions energy: -56.299 where: short stacking energy: -38.297 Base-Backbone interact. energy: -1.249 local terms energy: -73.807855 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -488.009552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.009552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.009552 (E_RNA) where: Base-Base interactions energy: -335.156 where: short stacking energy: -117.736 Base-Backbone interact. energy: -1.497 local terms energy: -151.356574 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -31.117 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: 8 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -467.851599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.851599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.851599 (E_RNA) where: Base-Base interactions energy: -320.970 where: short stacking energy: -112.661 Base-Backbone interact. energy: 0.073 local terms energy: -147.291705 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -391.434056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.434056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.434056 (E_RNA) where: Base-Base interactions energy: -268.731 where: short stacking energy: -112.970 Base-Backbone interact. energy: -0.419 local terms energy: -122.284510 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -17.882 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -312.898980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.898980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.898980 (E_RNA) where: Base-Base interactions energy: -181.720 where: short stacking energy: -87.415 Base-Backbone interact. energy: -1.625 local terms energy: -129.590676 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -322.745870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.745870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.745870 (E_RNA) where: Base-Base interactions energy: -221.966 where: short stacking energy: -85.987 Base-Backbone interact. energy: -0.670 local terms energy: -100.109766 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -24.641 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: 4 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -242.743289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.743289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.743289 (E_RNA) where: Base-Base interactions energy: -127.010 where: short stacking energy: -66.113 Base-Backbone interact. energy: -0.474 local terms energy: -115.259501 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -12.889 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -156.510772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.510772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.510772 (E_RNA) where: Base-Base interactions energy: -56.721 where: short stacking energy: -47.819 Base-Backbone interact. energy: -0.359 local terms energy: -99.430375 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -128.277871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.277871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.277871 (E_RNA) where: Base-Base interactions energy: -40.385 where: short stacking energy: -37.465 Base-Backbone interact. energy: -1.486 local terms energy: -86.406385 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -10.615 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -483.339731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.339731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.339731 (E_RNA) where: Base-Base interactions energy: -327.820 where: short stacking energy: -126.434 Base-Backbone interact. energy: 1.636 local terms energy: -157.155727 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -469.721813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.721813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.721813 (E_RNA) where: Base-Base interactions energy: -343.768 where: short stacking energy: -122.658 Base-Backbone interact. energy: -0.132 local terms energy: -125.821925 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -29.417 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: 1 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -408.087762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.087762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.087762 (E_RNA) where: Base-Base interactions energy: -273.545 where: short stacking energy: -126.569 Base-Backbone interact. energy: -0.562 local terms energy: -133.980822 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -306.907454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.907454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.907454 (E_RNA) where: Base-Base interactions energy: -188.035 where: short stacking energy: -81.596 Base-Backbone interact. energy: -0.517 local terms energy: -119.087422 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -332.674391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.674391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.674391 (E_RNA) where: Base-Base interactions energy: -213.256 where: short stacking energy: -78.989 Base-Backbone interact. energy: 1.587 local terms energy: -121.005292 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -22.568 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: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -232.396043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.396043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.396043 (E_RNA) where: Base-Base interactions energy: -124.062 where: short stacking energy: -54.687 Base-Backbone interact. energy: -0.421 local terms energy: -107.912584 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -140.618606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.618606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.618606 (E_RNA) where: Base-Base interactions energy: -59.087 where: short stacking energy: -43.748 Base-Backbone interact. energy: 0.659 local terms energy: -82.190686 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: 2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -125.893496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.893496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.893496 (E_RNA) where: Base-Base interactions energy: -52.236 where: short stacking energy: -40.116 Base-Backbone interact. energy: -1.691 local terms energy: -71.966279 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -1.205 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: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -473.575220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.575220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.575220 (E_RNA) where: Base-Base interactions energy: -329.899 where: short stacking energy: -130.928 Base-Backbone interact. energy: -0.192 local terms energy: -143.484896 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -456.067085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.067085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.067085 (E_RNA) where: Base-Base interactions energy: -324.873 where: short stacking energy: -115.696 Base-Backbone interact. energy: -0.676 local terms energy: -130.517577 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -395.966478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.966478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.966478 (E_RNA) where: Base-Base interactions energy: -262.437 where: short stacking energy: -112.070 Base-Backbone interact. energy: 0.002 local terms energy: -133.531270 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -325.989946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.989946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.989946 (E_RNA) where: Base-Base interactions energy: -207.204 where: short stacking energy: -94.106 Base-Backbone interact. energy: -0.601 local terms energy: -118.184845 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -287.727423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.727423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.727423 (E_RNA) where: Base-Base interactions energy: -161.027 where: short stacking energy: -63.797 Base-Backbone interact. energy: -1.143 local terms energy: -125.593261 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -234.593386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.593386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.593386 (E_RNA) where: Base-Base interactions energy: -132.942 where: short stacking energy: -59.329 Base-Backbone interact. energy: -0.416 local terms energy: -101.236231 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -8.671 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: 3 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -110.203252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.203252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.203252 (E_RNA) where: Base-Base interactions energy: -35.352 where: short stacking energy: -33.640 Base-Backbone interact. energy: -0.237 local terms energy: -74.614549 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: 5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -123.634912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.634912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.634912 (E_RNA) where: Base-Base interactions energy: -47.672 where: short stacking energy: -37.756 Base-Backbone interact. energy: -1.130 local terms energy: -74.833744 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: 6.120 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: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -482.184972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.184972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.184972 (E_RNA) where: Base-Base interactions energy: -331.491 where: short stacking energy: -147.074 Base-Backbone interact. energy: -0.257 local terms energy: -150.436601 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -466.744080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.744080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.744080 (E_RNA) where: Base-Base interactions energy: -333.348 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.608 local terms energy: -132.787969 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -26.390 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: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -402.824556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.824556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.824556 (E_RNA) where: Base-Base interactions energy: -266.508 where: short stacking energy: -123.202 Base-Backbone interact. energy: -1.100 local terms energy: -136.471721 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -303.095407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.095407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.095407 (E_RNA) where: Base-Base interactions energy: -191.057 where: short stacking energy: -86.786 Base-Backbone interact. energy: -1.260 local terms energy: -110.778409 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -248.815311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.815311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.815311 (E_RNA) where: Base-Base interactions energy: -149.087 where: short stacking energy: -75.329 Base-Backbone interact. energy: -1.290 local terms energy: -98.438104 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -259.967172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.967172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.967172 (E_RNA) where: Base-Base interactions energy: -153.556 where: short stacking energy: -74.982 Base-Backbone interact. energy: -0.849 local terms energy: -107.195901 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -138.615278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.615278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.615278 (E_RNA) where: Base-Base interactions energy: -44.089 where: short stacking energy: -38.344 Base-Backbone interact. energy: -2.062 local terms energy: -92.464507 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: 5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -111.523119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.523119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.523119 (E_RNA) where: Base-Base interactions energy: -33.503 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.455 local terms energy: -77.564975 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: 6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -485.113895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.113895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.113895 (E_RNA) where: Base-Base interactions energy: -335.615 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.562 local terms energy: -148.936981 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -458.862552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.862552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.862552 (E_RNA) where: Base-Base interactions energy: -321.794 where: short stacking energy: -117.747 Base-Backbone interact. energy: -0.353 local terms energy: -136.715910 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -399.230711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.230711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.230711 (E_RNA) where: Base-Base interactions energy: -264.111 where: short stacking energy: -124.755 Base-Backbone interact. energy: -0.434 local terms energy: -135.129532 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -306.207170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.207170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.207170 (E_RNA) where: Base-Base interactions energy: -197.979 where: short stacking energy: -93.623 Base-Backbone interact. energy: -0.143 local terms energy: -108.084891 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -317.305273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.305273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.305273 (E_RNA) where: Base-Base interactions energy: -190.683 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.974 local terms energy: -125.647977 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -27.058 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: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -283.141996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.141996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.141996 (E_RNA) where: Base-Base interactions energy: -166.776 where: short stacking energy: -79.093 Base-Backbone interact. energy: 1.184 local terms energy: -117.549773 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -144.855458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.855458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.855458 (E_RNA) where: Base-Base interactions energy: -53.540 where: short stacking energy: -38.298 Base-Backbone interact. energy: -0.488 local terms energy: -90.827359 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -113.574704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.574704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.574704 (E_RNA) where: Base-Base interactions energy: -48.394 where: short stacking energy: -30.079 Base-Backbone interact. energy: 6.017 local terms energy: -71.197574 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -15.992 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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -487.903174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.903174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.903174 (E_RNA) where: Base-Base interactions energy: -341.792 where: short stacking energy: -138.178 Base-Backbone interact. energy: -0.265 local terms energy: -145.846235 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -455.002045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.002045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.002045 (E_RNA) where: Base-Base interactions energy: -316.057 where: short stacking energy: -118.439 Base-Backbone interact. energy: -0.369 local terms energy: -138.575759 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -409.166712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.166712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.166712 (E_RNA) where: Base-Base interactions energy: -261.747 where: short stacking energy: -119.955 Base-Backbone interact. energy: -0.609 local terms energy: -148.336315 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -291.400161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.400161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.400161 (E_RNA) where: Base-Base interactions energy: -170.435 where: short stacking energy: -98.831 Base-Backbone interact. energy: 0.400 local terms energy: -121.365431 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -19.068 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: 6 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -303.416597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.416597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.416597 (E_RNA) where: Base-Base interactions energy: -177.276 where: short stacking energy: -90.246 Base-Backbone interact. energy: -0.721 local terms energy: -126.961948 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -315.959500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.959500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.959500 (E_RNA) where: Base-Base interactions energy: -197.858 where: short stacking energy: -89.843 Base-Backbone interact. energy: -0.496 local terms energy: -117.605407 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -120.253097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.253097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.253097 (E_RNA) where: Base-Base interactions energy: -43.511 where: short stacking energy: -39.534 Base-Backbone interact. energy: 0.561 local terms energy: -77.302822 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: 2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -116.350620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.350620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.350620 (E_RNA) where: Base-Base interactions energy: -39.722 where: short stacking energy: -20.518 Base-Backbone interact. energy: -0.966 local terms energy: -75.663307 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: 7.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -489.970316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.970316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.970316 (E_RNA) where: Base-Base interactions energy: -345.131 where: short stacking energy: -140.079 Base-Backbone interact. energy: 1.534 local terms energy: -147.433107 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -455.452913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.452913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.452913 (E_RNA) where: Base-Base interactions energy: -324.621 where: short stacking energy: -137.537 Base-Backbone interact. energy: -0.151 local terms energy: -130.680517 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -374.839216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.839216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.839216 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -106.968 Base-Backbone interact. energy: -1.517 local terms energy: -123.987645 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -25.961 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: 6 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -299.182966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.182966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.182966 (E_RNA) where: Base-Base interactions energy: -176.066 where: short stacking energy: -89.581 Base-Backbone interact. energy: -0.419 local terms energy: -122.698310 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -276.973404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.973404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.973404 (E_RNA) where: Base-Base interactions energy: -161.516 where: short stacking energy: -84.995 Base-Backbone interact. energy: -0.928 local terms energy: -114.529061 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -260.705612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.705612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.705612 (E_RNA) where: Base-Base interactions energy: -152.958 where: short stacking energy: -63.108 Base-Backbone interact. energy: -0.098 local terms energy: -107.649326 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -148.531897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.531897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.531897 (E_RNA) where: Base-Base interactions energy: -63.603 where: short stacking energy: -55.788 Base-Backbone interact. energy: -0.434 local terms energy: -84.495112 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -98.686229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.686229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.686229 (E_RNA) where: Base-Base interactions energy: -22.517 where: short stacking energy: -21.170 Base-Backbone interact. energy: -1.643 local terms energy: -74.525942 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: 10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -479.160868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.160868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.160868 (E_RNA) where: Base-Base interactions energy: -328.486 where: short stacking energy: -132.110 Base-Backbone interact. energy: 0.804 local terms energy: -151.479500 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -438.040934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.040934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.040934 (E_RNA) where: Base-Base interactions energy: -306.428 where: short stacking energy: -118.230 Base-Backbone interact. energy: 0.155 local terms energy: -131.768407 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -391.369217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.369217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.369217 (E_RNA) where: Base-Base interactions energy: -258.747 where: short stacking energy: -93.731 Base-Backbone interact. energy: 0.018 local terms energy: -132.640618 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -314.345079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.345079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.345079 (E_RNA) where: Base-Base interactions energy: -188.506 where: short stacking energy: -91.625 Base-Backbone interact. energy: -0.925 local terms energy: -124.914124 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -268.805422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.805422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.805422 (E_RNA) where: Base-Base interactions energy: -151.258 where: short stacking energy: -76.120 Base-Backbone interact. energy: -0.158 local terms energy: -117.388848 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -215.704893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.704893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.704893 (E_RNA) where: Base-Base interactions energy: -118.150 where: short stacking energy: -61.983 Base-Backbone interact. energy: 0.414 local terms energy: -98.314134 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -135.489008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.489008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.489008 (E_RNA) where: Base-Base interactions energy: -49.716 where: short stacking energy: -33.225 Base-Backbone interact. energy: -1.186 local terms energy: -84.587169 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: 3.998 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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -103.595448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.595448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.595448 (E_RNA) where: Base-Base interactions energy: -28.056 where: short stacking energy: -24.801 Base-Backbone interact. energy: -1.459 local terms energy: -74.080775 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: 10.210 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: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -486.045276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.045276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.045276 (E_RNA) where: Base-Base interactions energy: -339.353 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.023 local terms energy: -146.669863 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -456.235652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.235652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.235652 (E_RNA) where: Base-Base interactions energy: -319.730 where: short stacking energy: -127.734 Base-Backbone interact. energy: -0.290 local terms energy: -136.214723 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -28.740 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: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -373.848350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.848350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.848350 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -90.948 Base-Backbone interact. energy: -0.997 local terms energy: -126.427327 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -310.967218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.967218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.967218 (E_RNA) where: Base-Base interactions energy: -192.304 where: short stacking energy: -83.733 Base-Backbone interact. energy: -0.893 local terms energy: -117.770231 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -19.135 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: 4 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -280.252006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.252006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.252006 (E_RNA) where: Base-Base interactions energy: -170.270 where: short stacking energy: -91.637 Base-Backbone interact. energy: -0.453 local terms energy: -109.529627 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -22.093 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: 2 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -192.634472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.634472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.634472 (E_RNA) where: Base-Base interactions energy: -102.722 where: short stacking energy: -59.015 Base-Backbone interact. energy: -0.243 local terms energy: -89.669780 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -120.588177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.588177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.588177 (E_RNA) where: Base-Base interactions energy: -39.841 where: short stacking energy: -31.034 Base-Backbone interact. energy: 0.401 local terms energy: -81.800098 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: 10.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -116.521836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.521836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.521836 (E_RNA) where: Base-Base interactions energy: -35.635 where: short stacking energy: -29.521 Base-Backbone interact. energy: -0.777 local terms energy: -80.109901 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: 5.281 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: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -496.262923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.262923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.262923 (E_RNA) where: Base-Base interactions energy: -341.995 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.464 local terms energy: -153.804071 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -462.264885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.264885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.264885 (E_RNA) where: Base-Base interactions energy: -326.863 where: short stacking energy: -129.853 Base-Backbone interact. energy: 0.304 local terms energy: -135.705353 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -379.409167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.409167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.409167 (E_RNA) where: Base-Base interactions energy: -254.521 where: short stacking energy: -97.839 Base-Backbone interact. energy: -1.075 local terms energy: -123.813208 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -285.920957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.920957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.920957 (E_RNA) where: Base-Base interactions energy: -176.937 where: short stacking energy: -77.780 Base-Backbone interact. energy: -0.394 local terms energy: -108.590720 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -279.070098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.070098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.070098 (E_RNA) where: Base-Base interactions energy: -152.206 where: short stacking energy: -75.945 Base-Backbone interact. energy: -0.332 local terms energy: -128.007055 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -206.868118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.868118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.868118 (E_RNA) where: Base-Base interactions energy: -114.931 where: short stacking energy: -59.944 Base-Backbone interact. energy: 0.471 local terms energy: -92.407919 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -117.840679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.840679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.840679 (E_RNA) where: Base-Base interactions energy: -50.471 where: short stacking energy: -37.615 Base-Backbone interact. energy: 1.003 local terms energy: -69.343818 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: 6.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -131.806346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.806346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.806346 (E_RNA) where: Base-Base interactions energy: -55.300 where: short stacking energy: -39.381 Base-Backbone interact. energy: -1.164 local terms energy: -75.341597 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: 4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -492.554379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.554379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.554379 (E_RNA) where: Base-Base interactions energy: -338.686 where: short stacking energy: -138.216 Base-Backbone interact. energy: 1.880 local terms energy: -155.748662 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -449.842235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.842235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.842235 (E_RNA) where: Base-Base interactions energy: -313.952 where: short stacking energy: -122.312 Base-Backbone interact. energy: 2.168 local terms energy: -138.058134 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -32.945 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: 1 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -383.440490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.440490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.440490 (E_RNA) where: Base-Base interactions energy: -262.775 where: short stacking energy: -103.575 Base-Backbone interact. energy: -1.948 local terms energy: -118.716888 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -25.461 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: 6 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -302.374817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.374817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.374817 (E_RNA) where: Base-Base interactions energy: -174.451 where: short stacking energy: -92.308 Base-Backbone interact. energy: -0.388 local terms energy: -127.536257 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -255.465991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.465991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.465991 (E_RNA) where: Base-Base interactions energy: -138.432 where: short stacking energy: -72.790 Base-Backbone interact. energy: -2.228 local terms energy: -115.746229 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -196.987756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.987756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.987756 (E_RNA) where: Base-Base interactions energy: -105.142 where: short stacking energy: -60.659 Base-Backbone interact. energy: 3.171 local terms energy: -95.016465 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -148.420152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.420152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.420152 (E_RNA) where: Base-Base interactions energy: -59.768 where: short stacking energy: -37.267 Base-Backbone interact. energy: -0.946 local terms energy: -88.160615 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -4.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -128.164660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.164660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.164660 (E_RNA) where: Base-Base interactions energy: -52.170 where: short stacking energy: -44.554 Base-Backbone interact. energy: 3.399 local terms energy: -80.083339 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -512.330165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.330165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.330165 (E_RNA) where: Base-Base interactions energy: -353.645 where: short stacking energy: -143.093 Base-Backbone interact. energy: -0.101 local terms energy: -158.584700 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -455.509349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.509349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.509349 (E_RNA) where: Base-Base interactions energy: -299.882 where: short stacking energy: -121.265 Base-Backbone interact. energy: -1.314 local terms energy: -154.312921 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -33.314 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: 386 Temperature: 1.028571 Total energy: -381.286658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.286658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.286658 (E_RNA) where: Base-Base interactions energy: -238.725 where: short stacking energy: -102.090 Base-Backbone interact. energy: -1.033 local terms energy: -141.666860 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -294.687655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.687655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.687655 (E_RNA) where: Base-Base interactions energy: -179.211 where: short stacking energy: -101.527 Base-Backbone interact. energy: -0.760 local terms energy: -114.716523 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -272.782325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.782325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.782325 (E_RNA) where: Base-Base interactions energy: -150.573 where: short stacking energy: -67.183 Base-Backbone interact. energy: -0.902 local terms energy: -121.307257 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -190.961813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.961813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.961813 (E_RNA) where: Base-Base interactions energy: -100.874 where: short stacking energy: -57.197 Base-Backbone interact. energy: -0.547 local terms energy: -89.541646 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: 1.596 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: 5 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -143.186846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.186846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.186846 (E_RNA) where: Base-Base interactions energy: -51.603 where: short stacking energy: -35.639 Base-Backbone interact. energy: -0.509 local terms energy: -91.074380 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -112.284845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.284845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.284845 (E_RNA) where: Base-Base interactions energy: -25.404 where: short stacking energy: -20.971 Base-Backbone interact. energy: -0.972 local terms energy: -85.909305 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: 7.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -507.715535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.715535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.715535 (E_RNA) where: Base-Base interactions energy: -349.854 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.834 local terms energy: -157.027364 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -460.268097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.268097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.268097 (E_RNA) where: Base-Base interactions energy: -323.362 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.113 local terms energy: -136.793041 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -398.797327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.797327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.797327 (E_RNA) where: Base-Base interactions energy: -266.611 where: short stacking energy: -109.576 Base-Backbone interact. energy: 0.088 local terms energy: -132.274577 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -27.894 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: 4 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -262.007109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.007109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.007109 (E_RNA) where: Base-Base interactions energy: -153.252 where: short stacking energy: -71.031 Base-Backbone interact. energy: -0.731 local terms energy: -108.023558 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -8.966 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: 6 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -299.279571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.279571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.279571 (E_RNA) where: Base-Base interactions energy: -180.419 where: short stacking energy: -80.350 Base-Backbone interact. energy: -0.380 local terms energy: -118.480264 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -14.235 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -181.531769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.531769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.531769 (E_RNA) where: Base-Base interactions energy: -93.933 where: short stacking energy: -55.205 Base-Backbone interact. energy: -0.250 local terms energy: -87.348628 where: bonds (distance) C4'-P energy: -6.012 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -118.357405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.357405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.357405 (E_RNA) where: Base-Base interactions energy: -38.844 where: short stacking energy: -33.997 Base-Backbone interact. energy: -0.683 local terms energy: -78.830432 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: 6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -121.597237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.597237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.597237 (E_RNA) where: Base-Base interactions energy: -55.732 where: short stacking energy: -28.225 Base-Backbone interact. energy: 1.469 local terms energy: -67.334578 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: 5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -507.886221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.886221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.886221 (E_RNA) where: Base-Base interactions energy: -345.462 where: short stacking energy: -139.410 Base-Backbone interact. energy: 0.123 local terms energy: -162.547070 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -452.678094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.678094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.678094 (E_RNA) where: Base-Base interactions energy: -318.791 where: short stacking energy: -124.553 Base-Backbone interact. energy: 1.136 local terms energy: -135.023517 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -381.670301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.670301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.670301 (E_RNA) where: Base-Base interactions energy: -245.650 where: short stacking energy: -89.594 Base-Backbone interact. energy: -1.101 local terms energy: -134.919072 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -22.482 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: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -281.149933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.149933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.149933 (E_RNA) where: Base-Base interactions energy: -173.686 where: short stacking energy: -74.136 Base-Backbone interact. energy: -0.381 local terms energy: -107.083188 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -320.625357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.625357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.625357 (E_RNA) where: Base-Base interactions energy: -191.850 where: short stacking energy: -90.409 Base-Backbone interact. energy: 0.224 local terms energy: -128.998912 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -200.526385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.526385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.526385 (E_RNA) where: Base-Base interactions energy: -107.366 where: short stacking energy: -58.604 Base-Backbone interact. energy: -0.456 local terms energy: -92.704957 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -109.130362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.130362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.130362 (E_RNA) where: Base-Base interactions energy: -38.499 where: short stacking energy: -28.004 Base-Backbone interact. energy: -0.614 local terms energy: -70.017931 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: 6.300 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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -146.481139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.481139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.481139 (E_RNA) where: Base-Base interactions energy: -45.604 where: short stacking energy: -38.777 Base-Backbone interact. energy: -0.079 local terms energy: -100.797641 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -4.038 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: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -519.981902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.981902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981902 (E_RNA) where: Base-Base interactions energy: -358.296 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.448 local terms energy: -161.237673 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -471.647318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.647318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.647318 (E_RNA) where: Base-Base interactions energy: -327.839 where: short stacking energy: -134.054 Base-Backbone interact. energy: -0.019 local terms energy: -146.819335 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -409.486988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.486988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.486988 (E_RNA) where: Base-Base interactions energy: -283.909 where: short stacking energy: -114.755 Base-Backbone interact. energy: -0.485 local terms energy: -125.092413 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -326.442273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.442273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.442273 (E_RNA) where: Base-Base interactions energy: -202.185 where: short stacking energy: -83.586 Base-Backbone interact. energy: 2.821 local terms energy: -127.078237 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -24.275 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: 4 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -268.791684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.791684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.791684 (E_RNA) where: Base-Base interactions energy: -154.103 where: short stacking energy: -79.810 Base-Backbone interact. energy: -0.683 local terms energy: -114.006351 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -12.036 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: 2 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -206.371967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.371967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.371967 (E_RNA) where: Base-Base interactions energy: -114.426 where: short stacking energy: -75.636 Base-Backbone interact. energy: -0.036 local terms energy: -91.909345 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -123.321869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.321869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.321869 (E_RNA) where: Base-Base interactions energy: -55.265 where: short stacking energy: -32.235 Base-Backbone interact. energy: -0.942 local terms energy: -67.115246 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: 4.241 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -109.503135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.503135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.503135 (E_RNA) where: Base-Base interactions energy: -42.264 where: short stacking energy: -41.996 Base-Backbone interact. energy: -0.376 local terms energy: -66.863507 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: 6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -505.922166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.922166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.922166 (E_RNA) where: Base-Base interactions energy: -345.913 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.934 local terms energy: -159.075079 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -474.721950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.721950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.721950 (E_RNA) where: Base-Base interactions energy: -325.466 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.854 local terms energy: -148.401830 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -412.323347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.323347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.323347 (E_RNA) where: Base-Base interactions energy: -283.511 where: short stacking energy: -107.793 Base-Backbone interact. energy: -0.796 local terms energy: -128.016441 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -29.223 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: 6 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -329.907131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.907131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.907131 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -102.012 Base-Backbone interact. energy: -0.736 local terms energy: -128.075706 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -250.116535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.116535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.116535 (E_RNA) where: Base-Base interactions energy: -151.435 where: short stacking energy: -74.885 Base-Backbone interact. energy: 1.573 local terms energy: -100.254676 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -201.546093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.546093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.546093 (E_RNA) where: Base-Base interactions energy: -106.390 where: short stacking energy: -60.548 Base-Backbone interact. energy: 0.432 local terms energy: -97.400639 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -137.782450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.782450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.782450 (E_RNA) where: Base-Base interactions energy: -46.466 where: short stacking energy: -32.462 Base-Backbone interact. energy: 0.289 local terms energy: -91.605989 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: 1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -122.773649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.773649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.773649 (E_RNA) where: Base-Base interactions energy: -42.840 where: short stacking energy: -38.108 Base-Backbone interact. energy: -0.405 local terms energy: -79.528277 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -510.253152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.253152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.253152 (E_RNA) where: Base-Base interactions energy: -353.352 where: short stacking energy: -141.273 Base-Backbone interact. energy: 0.879 local terms energy: -157.780141 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -41.134 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: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -458.752525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.752525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.752525 (E_RNA) where: Base-Base interactions energy: -314.875 where: short stacking energy: -123.681 Base-Backbone interact. energy: 0.327 local terms energy: -144.205227 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -383.234745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.234745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.234745 (E_RNA) where: Base-Base interactions energy: -256.629 where: short stacking energy: -103.720 Base-Backbone interact. energy: 1.018 local terms energy: -127.624237 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -328.474972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.474972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.474972 (E_RNA) where: Base-Base interactions energy: -207.234 where: short stacking energy: -89.636 Base-Backbone interact. energy: -1.208 local terms energy: -120.032417 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -25.047 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: 4 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -245.775942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.775942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.775942 (E_RNA) where: Base-Base interactions energy: -132.752 where: short stacking energy: -67.012 Base-Backbone interact. energy: 0.079 local terms energy: -113.103165 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -212.143851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.143851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.143851 (E_RNA) where: Base-Base interactions energy: -120.837 where: short stacking energy: -68.446 Base-Backbone interact. energy: -0.668 local terms energy: -90.638739 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -155.087329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.087329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.087329 (E_RNA) where: Base-Base interactions energy: -72.578 where: short stacking energy: -55.228 Base-Backbone interact. energy: -0.551 local terms energy: -81.958792 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -122.226039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.226039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.226039 (E_RNA) where: Base-Base interactions energy: -44.074 where: short stacking energy: -36.132 Base-Backbone interact. energy: 0.373 local terms energy: -78.525471 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: 1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -509.331625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.331625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.331625 (E_RNA) where: Base-Base interactions energy: -353.817 where: short stacking energy: -147.859 Base-Backbone interact. energy: 0.543 local terms energy: -156.058247 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -466.164888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.164888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.164888 (E_RNA) where: Base-Base interactions energy: -313.610 where: short stacking energy: -128.673 Base-Backbone interact. energy: -0.111 local terms energy: -152.444067 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -388.320147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.320147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.320147 (E_RNA) where: Base-Base interactions energy: -252.038 where: short stacking energy: -109.240 Base-Backbone interact. energy: -1.034 local terms energy: -135.248048 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -333.711669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.711669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.711669 (E_RNA) where: Base-Base interactions energy: -209.228 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.787 local terms energy: -123.695882 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -12.707 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -250.034111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.034111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.034111 (E_RNA) where: Base-Base interactions energy: -147.327 where: short stacking energy: -59.143 Base-Backbone interact. energy: -0.598 local terms energy: -102.109342 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -25.976 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: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -220.005162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.005162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.005162 (E_RNA) where: Base-Base interactions energy: -122.945 where: short stacking energy: -57.932 Base-Backbone interact. energy: 0.905 local terms energy: -97.965330 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -118.474623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.474623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.474623 (E_RNA) where: Base-Base interactions energy: -56.093 where: short stacking energy: -34.901 Base-Backbone interact. energy: -0.689 local terms energy: -62.242557 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: 9.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -132.817975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.817975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.817975 (E_RNA) where: Base-Base interactions energy: -48.144 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.542 local terms energy: -84.131612 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -10.491 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -502.074423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.074423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.074423 (E_RNA) where: Base-Base interactions energy: -344.902 where: short stacking energy: -139.931 Base-Backbone interact. energy: 0.044 local terms energy: -157.216554 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -462.290061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.290061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.290061 (E_RNA) where: Base-Base interactions energy: -331.464 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.004 local terms energy: -130.822676 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -38.795 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: 393 Temperature: 1.028571 Total energy: -381.895978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.895978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.895978 (E_RNA) where: Base-Base interactions energy: -250.671 where: short stacking energy: -107.191 Base-Backbone interact. energy: 5.603 local terms energy: -136.828739 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -241.781802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.781802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.781802 (E_RNA) where: Base-Base interactions energy: -148.488 where: short stacking energy: -80.706 Base-Backbone interact. energy: -0.705 local terms energy: -92.588076 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -14.676 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: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -306.170465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.170465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.170465 (E_RNA) where: Base-Base interactions energy: -182.654 where: short stacking energy: -76.916 Base-Backbone interact. energy: -0.608 local terms energy: -122.908792 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -21.891 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: 2 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -233.772813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.772813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.772813 (E_RNA) where: Base-Base interactions energy: -126.766 where: short stacking energy: -63.951 Base-Backbone interact. energy: 1.451 local terms energy: -108.457305 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -126.707062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.707062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.707062 (E_RNA) where: Base-Base interactions energy: -47.615 where: short stacking energy: -35.849 Base-Backbone interact. energy: -0.528 local terms energy: -79.314821 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -3.610 tors. eta vs tors. theta energy: 7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -150.258993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.258993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.258993 (E_RNA) where: Base-Base interactions energy: -63.359 where: short stacking energy: -45.141 Base-Backbone interact. energy: -1.159 local terms energy: -85.740474 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -1.879 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -505.112344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.112344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.112344 (E_RNA) where: Base-Base interactions energy: -352.380 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.610 local terms energy: -152.122111 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -40.133 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: 7 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -452.434106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.434106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.434106 (E_RNA) where: Base-Base interactions energy: -306.104 where: short stacking energy: -117.318 Base-Backbone interact. energy: -0.956 local terms energy: -145.374096 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -268.148259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.148259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.148259 (E_RNA) where: Base-Base interactions energy: -161.510 where: short stacking energy: -74.539 Base-Backbone interact. energy: -0.816 local terms energy: -105.822135 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -11.806 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: 1 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -356.371155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.371155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.371155 (E_RNA) where: Base-Base interactions energy: -238.962 where: short stacking energy: -100.301 Base-Backbone interact. energy: -0.973 local terms energy: -116.436017 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -317.580732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.580732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.580732 (E_RNA) where: Base-Base interactions energy: -187.775 where: short stacking energy: -81.086 Base-Backbone interact. energy: 1.817 local terms energy: -131.623351 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -209.738967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.738967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.738967 (E_RNA) where: Base-Base interactions energy: -114.268 where: short stacking energy: -54.436 Base-Backbone interact. energy: -0.946 local terms energy: -94.524883 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -16.145 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -148.634221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.634221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.634221 (E_RNA) where: Base-Base interactions energy: -48.660 where: short stacking energy: -42.350 Base-Backbone interact. energy: -0.470 local terms energy: -99.504604 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -2.389 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -130.128146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.128146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.128146 (E_RNA) where: Base-Base interactions energy: -48.283 where: short stacking energy: -45.706 Base-Backbone interact. energy: 3.356 local terms energy: -87.306690 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -502.072818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.072818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.072818 (E_RNA) where: Base-Base interactions energy: -345.040 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.822 local terms energy: -156.210870 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -455.046244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.046244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.046244 (E_RNA) where: Base-Base interactions energy: -320.382 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.193 local terms energy: -134.470817 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -281.108705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.108705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.108705 (E_RNA) where: Base-Base interactions energy: -169.340 where: short stacking energy: -81.340 Base-Backbone interact. energy: -1.699 local terms energy: -110.069054 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -9.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -369.672921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.672921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.672921 (E_RNA) where: Base-Base interactions energy: -245.860 where: short stacking energy: -108.470 Base-Backbone interact. energy: 0.414 local terms energy: -124.439811 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -295.247010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.247010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.247010 (E_RNA) where: Base-Base interactions energy: -179.980 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.653 local terms energy: -114.613954 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -14.790 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: 2 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -195.923245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.923245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.923245 (E_RNA) where: Base-Base interactions energy: -102.344 where: short stacking energy: -67.430 Base-Backbone interact. energy: -0.272 local terms energy: -93.307119 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -13.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -136.201023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.201023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.201023 (E_RNA) where: Base-Base interactions energy: -54.303 where: short stacking energy: -46.120 Base-Backbone interact. energy: -1.644 local terms energy: -80.253916 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: 2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -129.300083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.300083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.300083 (E_RNA) where: Base-Base interactions energy: -58.973 where: short stacking energy: -49.391 Base-Backbone interact. energy: -0.862 local terms energy: -69.465734 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: 4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -508.891014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.891014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.891014 (E_RNA) where: Base-Base interactions energy: -355.672 where: short stacking energy: -148.833 Base-Backbone interact. energy: -1.120 local terms energy: -152.098615 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -456.803201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.803201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.803201 (E_RNA) where: Base-Base interactions energy: -309.877 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.536 local terms energy: -146.390629 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -381.967405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.967405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.967405 (E_RNA) where: Base-Base interactions energy: -242.505 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.966 local terms energy: -139.426514 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -266.386737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.386737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.386737 (E_RNA) where: Base-Base interactions energy: -161.854 where: short stacking energy: -73.577 Base-Backbone interact. energy: 1.684 local terms energy: -106.217272 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -298.867296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.867296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.867296 (E_RNA) where: Base-Base interactions energy: -185.027 where: short stacking energy: -102.318 Base-Backbone interact. energy: -0.234 local terms energy: -113.606294 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -230.734098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.734098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.734098 (E_RNA) where: Base-Base interactions energy: -128.924 where: short stacking energy: -72.044 Base-Backbone interact. energy: -0.401 local terms energy: -101.409293 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -13.893 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -113.375252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.375252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.375252 (E_RNA) where: Base-Base interactions energy: -30.853 where: short stacking energy: -26.084 Base-Backbone interact. energy: -0.353 local terms energy: -82.168945 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: 6.734 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: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -115.348353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.348353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.348353 (E_RNA) where: Base-Base interactions energy: -34.901 where: short stacking energy: -31.823 Base-Backbone interact. energy: -0.432 local terms energy: -80.015942 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: 0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -504.363101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.363101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.363101 (E_RNA) where: Base-Base interactions energy: -355.811 where: short stacking energy: -146.961 Base-Backbone interact. energy: -0.752 local terms energy: -147.799632 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -464.653916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.653916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.653916 (E_RNA) where: Base-Base interactions energy: -317.306 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.338 local terms energy: -147.009606 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -39.759 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: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -379.810934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.810934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.810934 (E_RNA) where: Base-Base interactions energy: -244.954 where: short stacking energy: -105.197 Base-Backbone interact. energy: -0.458 local terms energy: -134.398224 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -310.244364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.244364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.244364 (E_RNA) where: Base-Base interactions energy: -185.122 where: short stacking energy: -89.044 Base-Backbone interact. energy: -0.092 local terms energy: -125.030712 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -276.005492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.005492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.005492 (E_RNA) where: Base-Base interactions energy: -152.940 where: short stacking energy: -73.679 Base-Backbone interact. energy: -1.064 local terms energy: -122.002089 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -225.901623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.901623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.901623 (E_RNA) where: Base-Base interactions energy: -128.996 where: short stacking energy: -71.873 Base-Backbone interact. energy: -0.208 local terms energy: -96.698065 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -17.056 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: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -130.207006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.207006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.207006 (E_RNA) where: Base-Base interactions energy: -41.694 where: short stacking energy: -40.301 Base-Backbone interact. energy: -0.152 local terms energy: -88.361121 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -3.308 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -126.056439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.056439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.056439 (E_RNA) where: Base-Base interactions energy: -42.631 where: short stacking energy: -37.673 Base-Backbone interact. energy: -0.636 local terms energy: -85.517076 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -16.845 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: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -505.533965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.533965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.533965 (E_RNA) where: Base-Base interactions energy: -346.006 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.771 local terms energy: -158.756282 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -447.201027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.201027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.201027 (E_RNA) where: Base-Base interactions energy: -320.811 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.963 local terms energy: -125.427004 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -382.466673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.466673 (E_RNA) where: Base-Base interactions energy: -249.931 where: short stacking energy: -104.489 Base-Backbone interact. energy: 1.179 local terms energy: -134.253839 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -299.522258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.522258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.522258 (E_RNA) where: Base-Base interactions energy: -164.108 where: short stacking energy: -86.744 Base-Backbone interact. energy: -1.471 local terms energy: -133.942516 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -287.861399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.861399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.861399 (E_RNA) where: Base-Base interactions energy: -178.132 where: short stacking energy: -89.320 Base-Backbone interact. energy: -1.135 local terms energy: -108.593704 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -204.241229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.241229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.241229 (E_RNA) where: Base-Base interactions energy: -107.827 where: short stacking energy: -58.681 Base-Backbone interact. energy: -1.230 local terms energy: -95.184765 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -130.963685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.963685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.963685 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -39.666 Base-Backbone interact. energy: -0.531 local terms energy: -82.487493 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: 3.322 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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -112.766350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.766350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.766350 (E_RNA) where: Base-Base interactions energy: -22.258 where: short stacking energy: -22.258 Base-Backbone interact. energy: 0.232 local terms energy: -90.740198 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: 3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -514.948987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.948987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.948987 (E_RNA) where: Base-Base interactions energy: -353.899 where: short stacking energy: -144.266 Base-Backbone interact. energy: 1.403 local terms energy: -162.452704 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -457.716843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.716843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.716843 (E_RNA) where: Base-Base interactions energy: -309.975 where: short stacking energy: -122.330 Base-Backbone interact. energy: -0.413 local terms energy: -147.329102 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -372.204737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.204737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.204737 (E_RNA) where: Base-Base interactions energy: -244.790 where: short stacking energy: -100.393 Base-Backbone interact. energy: -0.258 local terms energy: -127.287842 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.833 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: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -284.107114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.107114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.107114 (E_RNA) where: Base-Base interactions energy: -169.890 where: short stacking energy: -86.629 Base-Backbone interact. energy: -0.590 local terms energy: -113.626965 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -279.381791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.381791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.381791 (E_RNA) where: Base-Base interactions energy: -159.340 where: short stacking energy: -83.952 Base-Backbone interact. energy: -1.188 local terms energy: -118.853612 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -152.546909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.546909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.546909 (E_RNA) where: Base-Base interactions energy: -64.668 where: short stacking energy: -55.763 Base-Backbone interact. energy: -0.663 local terms energy: -87.215526 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -194.698594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.698594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.698594 (E_RNA) where: Base-Base interactions energy: -91.301 where: short stacking energy: -47.543 Base-Backbone interact. energy: -0.612 local terms energy: -102.785530 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -105.592863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.592863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.592863 (E_RNA) where: Base-Base interactions energy: -33.820 where: short stacking energy: -15.608 Base-Backbone interact. energy: -1.402 local terms energy: -70.370988 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: 6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -506.352179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.352179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.352179 (E_RNA) where: Base-Base interactions energy: -353.692 where: short stacking energy: -148.308 Base-Backbone interact. energy: -1.322 local terms energy: -151.338295 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -459.976689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.976689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.976689 (E_RNA) where: Base-Base interactions energy: -307.882 where: short stacking energy: -134.261 Base-Backbone interact. energy: -0.997 local terms energy: -151.097987 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -360.153104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.153104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.153104 (E_RNA) where: Base-Base interactions energy: -242.802 where: short stacking energy: -114.712 Base-Backbone interact. energy: -0.478 local terms energy: -116.873115 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -28.233 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: 4 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -314.013044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.013044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.013044 (E_RNA) where: Base-Base interactions energy: -187.803 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.414 local terms energy: -125.795786 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -259.675092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.675092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.675092 (E_RNA) where: Base-Base interactions energy: -161.513 where: short stacking energy: -71.187 Base-Backbone interact. energy: -0.256 local terms energy: -97.905673 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -138.466841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.466841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.466841 (E_RNA) where: Base-Base interactions energy: -46.373 where: short stacking energy: -38.922 Base-Backbone interact. energy: -0.045 local terms energy: -92.048859 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -186.519248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.519248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.519248 (E_RNA) where: Base-Base interactions energy: -116.120 where: short stacking energy: -70.555 Base-Backbone interact. energy: -0.525 local terms energy: -69.874019 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -115.170919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.170919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.170919 (E_RNA) where: Base-Base interactions energy: -27.775 where: short stacking energy: -26.857 Base-Backbone interact. energy: 0.185 local terms energy: -87.581114 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: 10.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -502.130357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.130357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.130357 (E_RNA) where: Base-Base interactions energy: -358.302 where: short stacking energy: -143.751 Base-Backbone interact. energy: -0.122 local terms energy: -143.706032 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -468.289891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.289891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.289891 (E_RNA) where: Base-Base interactions energy: -324.629 where: short stacking energy: -130.540 Base-Backbone interact. energy: -0.278 local terms energy: -143.382843 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -376.247690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.247690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.247690 (E_RNA) where: Base-Base interactions energy: -247.853 where: short stacking energy: -107.203 Base-Backbone interact. energy: -0.178 local terms energy: -128.216839 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -291.130651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.130651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.130651 (E_RNA) where: Base-Base interactions energy: -176.705 where: short stacking energy: -83.698 Base-Backbone interact. energy: 2.841 local terms energy: -117.266894 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -264.378463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.378463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.378463 (E_RNA) where: Base-Base interactions energy: -162.585 where: short stacking energy: -68.224 Base-Backbone interact. energy: -1.014 local terms energy: -100.884539 where: bonds (distance) C4'-P energy: -8.488 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -180.026177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.026177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.026177 (E_RNA) where: Base-Base interactions energy: -77.683 where: short stacking energy: -47.090 Base-Backbone interact. energy: -0.668 local terms energy: -101.675831 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -138.521688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.521688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.521688 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -42.528 Base-Backbone interact. energy: 1.671 local terms energy: -89.012583 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -19.779 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: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -128.759783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.759783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.759783 (E_RNA) where: Base-Base interactions energy: -52.701 where: short stacking energy: -40.101 Base-Backbone interact. energy: -0.401 local terms energy: -75.657520 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -2.988 tors. eta vs tors. theta energy: 1.854 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: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -506.938603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.938603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.938603 (E_RNA) where: Base-Base interactions energy: -353.112 where: short stacking energy: -144.324 Base-Backbone interact. energy: -0.841 local terms energy: -152.986528 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -474.992554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.992554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.992554 (E_RNA) where: Base-Base interactions energy: -329.552 where: short stacking energy: -135.549 Base-Backbone interact. energy: -1.096 local terms energy: -144.345327 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -39.349 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: 1 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -379.407049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.407049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.407049 (E_RNA) where: Base-Base interactions energy: -245.023 where: short stacking energy: -101.669 Base-Backbone interact. energy: -0.412 local terms energy: -133.972014 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -293.928412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.928412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.928412 (E_RNA) where: Base-Base interactions energy: -172.976 where: short stacking energy: -79.348 Base-Backbone interact. energy: -2.073 local terms energy: -118.879226 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -265.743581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.743581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.743581 (E_RNA) where: Base-Base interactions energy: -155.751 where: short stacking energy: -67.227 Base-Backbone interact. energy: -0.407 local terms energy: -109.707376 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -187.108644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.108644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.108644 (E_RNA) where: Base-Base interactions energy: -84.718 where: short stacking energy: -47.895 Base-Backbone interact. energy: -0.295 local terms energy: -102.095195 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -136.945616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.945616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.945616 (E_RNA) where: Base-Base interactions energy: -70.145 where: short stacking energy: -40.881 Base-Backbone interact. energy: 1.129 local terms energy: -67.930494 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: 11.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -120.765749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.765749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.765749 (E_RNA) where: Base-Base interactions energy: -38.184 where: short stacking energy: -26.772 Base-Backbone interact. energy: -0.701 local terms energy: -81.880724 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: 5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -505.212804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.212804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.212804 (E_RNA) where: Base-Base interactions energy: -344.966 where: short stacking energy: -141.849 Base-Backbone interact. energy: 2.959 local terms energy: -163.205806 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -43.936 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: 7 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -446.531055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.531055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.531055 (E_RNA) where: Base-Base interactions energy: -309.533 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.858 local terms energy: -136.140047 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -382.055494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.055494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.055494 (E_RNA) where: Base-Base interactions energy: -261.090 where: short stacking energy: -102.265 Base-Backbone interact. energy: -1.536 local terms energy: -119.485280 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -277.942802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.942802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.942802 (E_RNA) where: Base-Base interactions energy: -158.400 where: short stacking energy: -73.981 Base-Backbone interact. energy: -0.887 local terms energy: -118.655412 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -292.608078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.608078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.608078 (E_RNA) where: Base-Base interactions energy: -182.429 where: short stacking energy: -83.950 Base-Backbone interact. energy: -0.729 local terms energy: -109.450097 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -198.844189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.844189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.844189 (E_RNA) where: Base-Base interactions energy: -108.756 where: short stacking energy: -45.994 Base-Backbone interact. energy: -0.619 local terms energy: -89.469043 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: 1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -161.988039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.988039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.988039 (E_RNA) where: Base-Base interactions energy: -79.060 where: short stacking energy: -52.397 Base-Backbone interact. energy: -0.237 local terms energy: -82.691537 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -109.744977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.744977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.744977 (E_RNA) where: Base-Base interactions energy: -32.945 where: short stacking energy: -30.383 Base-Backbone interact. energy: 0.819 local terms energy: -77.619145 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: 8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -498.709292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.709292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709292 (E_RNA) where: Base-Base interactions energy: -339.518 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.165 local terms energy: -159.027059 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -463.397157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.397157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.397157 (E_RNA) where: Base-Base interactions energy: -326.912 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.141 local terms energy: -136.344687 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -33.472 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: 1 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -386.772583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.772583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.772583 (E_RNA) where: Base-Base interactions energy: -272.101 where: short stacking energy: -86.088 Base-Backbone interact. energy: -1.081 local terms energy: -113.591315 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -280.109741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.109741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.109741 (E_RNA) where: Base-Base interactions energy: -156.199 where: short stacking energy: -69.813 Base-Backbone interact. energy: -1.166 local terms energy: -122.745230 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -16.220 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: 6 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -268.233321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.233321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.233321 (E_RNA) where: Base-Base interactions energy: -160.055 where: short stacking energy: -70.762 Base-Backbone interact. energy: -0.323 local terms energy: -107.855358 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -12.534 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: 2 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -214.336112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.336112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.336112 (E_RNA) where: Base-Base interactions energy: -114.737 where: short stacking energy: -62.069 Base-Backbone interact. energy: -1.200 local terms energy: -98.398930 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -140.565959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.565959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.565959 (E_RNA) where: Base-Base interactions energy: -48.649 where: short stacking energy: -41.326 Base-Backbone interact. energy: -0.393 local terms energy: -91.524229 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: 4.292 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: 404 Temperature: 1.350000 Total energy: -142.730341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.730341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.730341 (E_RNA) where: Base-Base interactions energy: -59.490 where: short stacking energy: -33.304 Base-Backbone interact. energy: 0.540 local terms energy: -83.780567 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -12.859 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: 405 Temperature: 0.900000 Total energy: -514.296906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.296906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.296906 (E_RNA) where: Base-Base interactions energy: -353.461 where: short stacking energy: -152.881 Base-Backbone interact. energy: 0.900 local terms energy: -161.736177 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -451.029917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.029917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.029917 (E_RNA) where: Base-Base interactions energy: -314.401 where: short stacking energy: -118.272 Base-Backbone interact. energy: 0.405 local terms energy: -137.034027 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -29.727 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: 1 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -381.078785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.078785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.078785 (E_RNA) where: Base-Base interactions energy: -245.693 where: short stacking energy: -88.282 Base-Backbone interact. energy: 0.426 local terms energy: -135.811772 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -20.100 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: 405 Temperature: 1.092857 Total energy: -285.221741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.221741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.221741 (E_RNA) where: Base-Base interactions energy: -161.372 where: short stacking energy: -80.763 Base-Backbone interact. energy: -0.489 local terms energy: -123.361185 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -259.907789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.907789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.907789 (E_RNA) where: Base-Base interactions energy: -147.207 where: short stacking energy: -75.115 Base-Backbone interact. energy: 0.864 local terms energy: -113.565424 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -212.538173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.538173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.538173 (E_RNA) where: Base-Base interactions energy: -107.173 where: short stacking energy: -58.743 Base-Backbone interact. energy: -0.268 local terms energy: -105.097834 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -142.323948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.323948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.323948 (E_RNA) where: Base-Base interactions energy: -55.357 where: short stacking energy: -41.862 Base-Backbone interact. energy: 0.648 local terms energy: -87.615705 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: 3.985 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -151.445293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.445293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.445293 (E_RNA) where: Base-Base interactions energy: -68.693 where: short stacking energy: -36.071 Base-Backbone interact. energy: -0.535 local terms energy: -83.847108 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: 6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -510.027742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.027742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.027742 (E_RNA) where: Base-Base interactions energy: -348.196 where: short stacking energy: -136.029 Base-Backbone interact. energy: -0.566 local terms energy: -161.266373 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -25.579 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -453.535271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.535271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.535271 (E_RNA) where: Base-Base interactions energy: -323.657 where: short stacking energy: -125.879 Base-Backbone interact. energy: -0.052 local terms energy: -129.825498 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -35.563 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: 1 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -358.822007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.822007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.822007 (E_RNA) where: Base-Base interactions energy: -242.841 where: short stacking energy: -91.637 Base-Backbone interact. energy: -0.203 local terms energy: -115.777454 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -279.907370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.907370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.907370 (E_RNA) where: Base-Base interactions energy: -153.173 where: short stacking energy: -76.895 Base-Backbone interact. energy: -1.416 local terms energy: -125.319143 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -256.999933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.999933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.999933 (E_RNA) where: Base-Base interactions energy: -154.493 where: short stacking energy: -64.713 Base-Backbone interact. energy: -0.517 local terms energy: -101.989873 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -6.058 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: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -185.887582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.887582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.887582 (E_RNA) where: Base-Base interactions energy: -90.896 where: short stacking energy: -56.972 Base-Backbone interact. energy: 2.858 local terms energy: -97.849844 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -1.608 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: 3 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -176.571578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.571578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.571578 (E_RNA) where: Base-Base interactions energy: -84.965 where: short stacking energy: -55.600 Base-Backbone interact. energy: 0.633 local terms energy: -93.368689 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -115.720065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.720065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.720065 (E_RNA) where: Base-Base interactions energy: -36.388 where: short stacking energy: -34.297 Base-Backbone interact. energy: 0.214 local terms energy: -79.545542 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: 5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -497.927062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.927062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.927062 (E_RNA) where: Base-Base interactions energy: -341.576 where: short stacking energy: -147.182 Base-Backbone interact. energy: 2.839 local terms energy: -159.190587 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -41.903 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: 7 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -448.445743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.445743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.445743 (E_RNA) where: Base-Base interactions energy: -314.902 where: short stacking energy: -115.992 Base-Backbone interact. energy: 0.113 local terms energy: -133.656910 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -32.218 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: 407 Temperature: 1.028571 Total energy: -362.433986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.433986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.433986 (E_RNA) where: Base-Base interactions energy: -229.985 where: short stacking energy: -95.312 Base-Backbone interact. energy: -1.706 local terms energy: -131.353432 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -278.932347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.932347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.932347 (E_RNA) where: Base-Base interactions energy: -157.441 where: short stacking energy: -85.644 Base-Backbone interact. energy: -0.205 local terms energy: -121.286998 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -263.696405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.696405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.696405 (E_RNA) where: Base-Base interactions energy: -160.142 where: short stacking energy: -65.457 Base-Backbone interact. energy: -0.673 local terms energy: -103.174832 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -13.631 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: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -202.207994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.207994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.207994 (E_RNA) where: Base-Base interactions energy: -113.957 where: short stacking energy: -58.382 Base-Backbone interact. energy: 0.285 local terms energy: -88.535338 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -160.091161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.091161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.091161 (E_RNA) where: Base-Base interactions energy: -72.968 where: short stacking energy: -41.181 Base-Backbone interact. energy: -0.303 local terms energy: -86.819662 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -11.119 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -108.795116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.795116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.795116 (E_RNA) where: Base-Base interactions energy: -35.473 where: short stacking energy: -25.877 Base-Backbone interact. energy: -0.378 local terms energy: -72.943689 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: 8.834 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -499.810124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.810124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.810124 (E_RNA) where: Base-Base interactions energy: -335.201 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.963 local terms energy: -163.647016 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -44.254 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: 7 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -446.927009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.927009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.927009 (E_RNA) where: Base-Base interactions energy: -305.762 where: short stacking energy: -117.242 Base-Backbone interact. energy: -0.451 local terms energy: -140.713910 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -351.966641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.966641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.966641 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -88.703 Base-Backbone interact. energy: -1.044 local terms energy: -118.496855 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -289.843980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.843980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.843980 (E_RNA) where: Base-Base interactions energy: -179.435 where: short stacking energy: -91.943 Base-Backbone interact. energy: -0.165 local terms energy: -110.244158 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -265.782494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.782494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.782494 (E_RNA) where: Base-Base interactions energy: -161.968 where: short stacking energy: -82.552 Base-Backbone interact. energy: 0.097 local terms energy: -105.576313 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -177.300425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.300425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.300425 (E_RNA) where: Base-Base interactions energy: -76.707 where: short stacking energy: -37.752 Base-Backbone interact. energy: -1.513 local terms energy: -99.080548 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -129.482922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.482922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.482922 (E_RNA) where: Base-Base interactions energy: -43.942 where: short stacking energy: -32.427 Base-Backbone interact. energy: 0.379 local terms energy: -85.919645 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: 4.046 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -109.331629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.331629 (E_RNA) where: Base-Base interactions energy: -43.385 where: short stacking energy: -24.911 Base-Backbone interact. energy: -0.968 local terms energy: -64.979007 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: 11.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -477.416588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.416588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.416588 (E_RNA) where: Base-Base interactions energy: -341.807 where: short stacking energy: -131.305 Base-Backbone interact. energy: -0.275 local terms energy: -135.333756 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -452.948829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.948829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.948829 (E_RNA) where: Base-Base interactions energy: -311.789 where: short stacking energy: -118.237 Base-Backbone interact. energy: 0.301 local terms energy: -141.461058 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -366.647895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.647895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.647895 (E_RNA) where: Base-Base interactions energy: -249.446 where: short stacking energy: -107.440 Base-Backbone interact. energy: 0.171 local terms energy: -117.372844 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -280.795592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.795592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.795592 (E_RNA) where: Base-Base interactions energy: -176.234 where: short stacking energy: -83.316 Base-Backbone interact. energy: -0.609 local terms energy: -104.207857 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -283.780601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.780601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.780601 (E_RNA) where: Base-Base interactions energy: -163.253 where: short stacking energy: -81.052 Base-Backbone interact. energy: -0.325 local terms energy: -120.203184 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -165.185075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.185075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.185075 (E_RNA) where: Base-Base interactions energy: -70.143 where: short stacking energy: -35.984 Base-Backbone interact. energy: -0.940 local terms energy: -95.462949 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -17.033 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: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -127.283795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.283795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.283795 (E_RNA) where: Base-Base interactions energy: -39.014 where: short stacking energy: -32.363 Base-Backbone interact. energy: 0.627 local terms energy: -88.896816 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: 3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -137.438179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.438179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.438179 (E_RNA) where: Base-Base interactions energy: -56.185 where: short stacking energy: -44.635 Base-Backbone interact. energy: -0.629 local terms energy: -80.624604 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -450.378650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.378650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.378650 (E_RNA) where: Base-Base interactions energy: -306.363 where: short stacking energy: -115.689 Base-Backbone interact. energy: -0.389 local terms energy: -143.627452 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -35.827 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: 8 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -477.113189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.113189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.113189 (E_RNA) where: Base-Base interactions energy: -335.336 where: short stacking energy: -132.966 Base-Backbone interact. energy: -0.824 local terms energy: -140.952607 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -368.757338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.757338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.757338 (E_RNA) where: Base-Base interactions energy: -256.340 where: short stacking energy: -107.546 Base-Backbone interact. energy: -0.863 local terms energy: -111.554361 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -20.950 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: 6 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -264.838790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.838790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.838790 (E_RNA) where: Base-Base interactions energy: -156.859 where: short stacking energy: -71.995 Base-Backbone interact. energy: -0.990 local terms energy: -106.989315 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -5.135 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: 410 Temperature: 1.157143 Total energy: -191.581552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.581552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.581552 (E_RNA) where: Base-Base interactions energy: -93.802 where: short stacking energy: -42.359 Base-Backbone interact. energy: -0.412 local terms energy: -97.367546 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -234.678997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.678997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.678997 (E_RNA) where: Base-Base interactions energy: -137.298 where: short stacking energy: -64.232 Base-Backbone interact. energy: -0.679 local terms energy: -96.701768 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -124.190724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.190724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.190724 (E_RNA) where: Base-Base interactions energy: -43.963 where: short stacking energy: -37.223 Base-Backbone interact. energy: -0.636 local terms energy: -79.591654 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -11.175 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: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -152.593563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.593563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.593563 (E_RNA) where: Base-Base interactions energy: -70.722 where: short stacking energy: -36.238 Base-Backbone interact. energy: 0.231 local terms energy: -82.102916 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -464.547571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.547571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.547571 (E_RNA) where: Base-Base interactions energy: -316.597 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.099 local terms energy: -147.852095 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -478.171320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.171320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.171320 (E_RNA) where: Base-Base interactions energy: -333.144 where: short stacking energy: -139.940 Base-Backbone interact. energy: 0.221 local terms energy: -145.248252 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -37.540 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: 1 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -376.097951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.097951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.097951 (E_RNA) where: Base-Base interactions energy: -250.112 where: short stacking energy: -105.963 Base-Backbone interact. energy: -0.475 local terms energy: -125.510530 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -303.472856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.472856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.472856 (E_RNA) where: Base-Base interactions energy: -182.672 where: short stacking energy: -83.626 Base-Backbone interact. energy: -2.189 local terms energy: -120.292307 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -193.819186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.819186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.819186 (E_RNA) where: Base-Base interactions energy: -102.540 where: short stacking energy: -57.207 Base-Backbone interact. energy: 1.608 local terms energy: -93.461522 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -10.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -238.212528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.212528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.212528 (E_RNA) where: Base-Base interactions energy: -141.976 where: short stacking energy: -68.438 Base-Backbone interact. energy: 1.111 local terms energy: -97.347425 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -119.209997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.209997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.209997 (E_RNA) where: Base-Base interactions energy: -38.532 where: short stacking energy: -37.024 Base-Backbone interact. energy: 0.746 local terms energy: -81.424854 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: 6.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -124.500085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.500085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.500085 (E_RNA) where: Base-Base interactions energy: -48.532 where: short stacking energy: -30.981 Base-Backbone interact. energy: -0.568 local terms energy: -75.890135 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -11.214 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: 4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -462.119958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.119958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.119958 (E_RNA) where: Base-Base interactions energy: -316.372 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.568 local terms energy: -145.180583 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.925 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: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -485.982580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.982580 (E_RNA) where: Base-Base interactions energy: -340.431 where: short stacking energy: -127.905 Base-Backbone interact. energy: -0.377 local terms energy: -145.174755 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -36.235 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: 1 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -373.055190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.055190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.055190 (E_RNA) where: Base-Base interactions energy: -250.941 where: short stacking energy: -99.201 Base-Backbone interact. energy: -0.468 local terms energy: -121.645835 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -286.933678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.933678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.933678 (E_RNA) where: Base-Base interactions energy: -170.329 where: short stacking energy: -75.961 Base-Backbone interact. energy: -0.022 local terms energy: -117.650293 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -254.359065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.359065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.359065 (E_RNA) where: Base-Base interactions energy: -154.367 where: short stacking energy: -67.449 Base-Backbone interact. energy: 0.419 local terms energy: -100.411152 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -9.217 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: 412 Temperature: 1.221429 Total energy: -172.049114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.049114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.049114 (E_RNA) where: Base-Base interactions energy: -81.991 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.144 local terms energy: -89.913474 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -124.387031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.387031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.387031 (E_RNA) where: Base-Base interactions energy: -46.039 where: short stacking energy: -36.820 Base-Backbone interact. energy: -0.637 local terms energy: -78.600347 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: 6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -115.588109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.588109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.588109 (E_RNA) where: Base-Base interactions energy: -34.245 where: short stacking energy: -22.502 Base-Backbone interact. energy: -0.581 local terms energy: -80.762549 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -2.010 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: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -484.288491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.288491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.288491 (E_RNA) where: Base-Base interactions energy: -326.730 where: short stacking energy: -133.875 Base-Backbone interact. energy: -0.176 local terms energy: -157.383196 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -37.747 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: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -486.371517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.371517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.371517 (E_RNA) where: Base-Base interactions energy: -347.304 where: short stacking energy: -133.118 Base-Backbone interact. energy: -0.079 local terms energy: -138.988163 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -39.393 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: 1 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -392.239629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.239629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.239629 (E_RNA) where: Base-Base interactions energy: -266.828 where: short stacking energy: -100.452 Base-Backbone interact. energy: -0.879 local terms energy: -124.532700 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -304.052930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.052930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.052930 (E_RNA) where: Base-Base interactions energy: -190.991 where: short stacking energy: -82.512 Base-Backbone interact. energy: -0.171 local terms energy: -113.342933 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -14.498 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: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -238.592820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.592820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.592820 (E_RNA) where: Base-Base interactions energy: -131.827 where: short stacking energy: -67.821 Base-Backbone interact. energy: 0.287 local terms energy: -107.053692 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -133.404558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.404558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.404558 (E_RNA) where: Base-Base interactions energy: -47.436 where: short stacking energy: -43.977 Base-Backbone interact. energy: -1.131 local terms energy: -84.836775 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -9.615 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: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -166.945888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.945888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.945888 (E_RNA) where: Base-Base interactions energy: -76.972 where: short stacking energy: -32.198 Base-Backbone interact. energy: -0.817 local terms energy: -89.157563 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -116.192836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.192836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.192836 (E_RNA) where: Base-Base interactions energy: -33.593 where: short stacking energy: -32.886 Base-Backbone interact. energy: 1.189 local terms energy: -84.610711 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -489.930100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.930100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.930100 (E_RNA) where: Base-Base interactions energy: -338.535 where: short stacking energy: -147.826 Base-Backbone interact. energy: -0.471 local terms energy: -150.923529 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -41.351 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: 7 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -476.341930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.341930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.341930 (E_RNA) where: Base-Base interactions energy: -333.666 where: short stacking energy: -131.492 Base-Backbone interact. energy: -0.487 local terms energy: -142.188652 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -37.013 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: 1 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -379.100356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.100356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.100356 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -95.804 Base-Backbone interact. energy: -1.460 local terms energy: -118.438866 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -290.549684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.549684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.549684 (E_RNA) where: Base-Base interactions energy: -177.183 where: short stacking energy: -89.012 Base-Backbone interact. energy: -0.132 local terms energy: -117.044834 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -224.365246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.365246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.365246 (E_RNA) where: Base-Base interactions energy: -126.539 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.796 local terms energy: -97.030479 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -5.669 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: 3 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -160.906885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.906885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.906885 (E_RNA) where: Base-Base interactions energy: -77.721 where: short stacking energy: -67.562 Base-Backbone interact. energy: 0.348 local terms energy: -83.533856 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -151.039613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.039613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.039613 (E_RNA) where: Base-Base interactions energy: -67.284 where: short stacking energy: -45.858 Base-Backbone interact. energy: -0.421 local terms energy: -83.333938 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: 0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -125.252807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.252807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.252807 (E_RNA) where: Base-Base interactions energy: -46.584 where: short stacking energy: -29.386 Base-Backbone interact. energy: -1.050 local terms energy: -77.618735 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -9.679 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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -496.563196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.563196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.563196 (E_RNA) where: Base-Base interactions energy: -344.048 where: short stacking energy: -139.659 Base-Backbone interact. energy: -1.448 local terms energy: -151.067262 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -40.927 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: 7 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -454.650700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.650700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.650700 (E_RNA) where: Base-Base interactions energy: -309.632 where: short stacking energy: -127.063 Base-Backbone interact. energy: -0.213 local terms energy: -144.806340 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -379.103018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.103018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.103018 (E_RNA) where: Base-Base interactions energy: -248.737 where: short stacking energy: -96.840 Base-Backbone interact. energy: -0.085 local terms energy: -130.281122 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -290.567114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.567114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.567114 (E_RNA) where: Base-Base interactions energy: -181.719 where: short stacking energy: -94.899 Base-Backbone interact. energy: -0.499 local terms energy: -108.348943 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -218.597296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.597296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.597296 (E_RNA) where: Base-Base interactions energy: -124.889 where: short stacking energy: -66.186 Base-Backbone interact. energy: -0.795 local terms energy: -97.942164 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -165.436033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.436033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.436033 (E_RNA) where: Base-Base interactions energy: -66.256 where: short stacking energy: -32.572 Base-Backbone interact. energy: -0.758 local terms energy: -98.421786 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -20.401 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -132.003124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.003124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.003124 (E_RNA) where: Base-Base interactions energy: -51.644 where: short stacking energy: -36.912 Base-Backbone interact. energy: -0.668 local terms energy: -82.700462 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: 6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -133.086952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.086952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.086952 (E_RNA) where: Base-Base interactions energy: -39.290 where: short stacking energy: -37.881 Base-Backbone interact. energy: -0.259 local terms energy: -93.578031 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -494.976377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.976377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.976377 (E_RNA) where: Base-Base interactions energy: -337.838 where: short stacking energy: -141.158 Base-Backbone interact. energy: 0.778 local terms energy: -157.916264 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -470.734185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.734185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.734185 (E_RNA) where: Base-Base interactions energy: -324.940 where: short stacking energy: -129.876 Base-Backbone interact. energy: -0.337 local terms energy: -145.456274 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -384.454736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.454736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.454736 (E_RNA) where: Base-Base interactions energy: -255.353 where: short stacking energy: -101.535 Base-Backbone interact. energy: -0.112 local terms energy: -128.989733 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -273.329401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.329401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.329401 (E_RNA) where: Base-Base interactions energy: -147.280 where: short stacking energy: -79.240 Base-Backbone interact. energy: -0.463 local terms energy: -125.586042 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -17.208 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: 4 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -211.696059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.696059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.696059 (E_RNA) where: Base-Base interactions energy: -106.862 where: short stacking energy: -56.307 Base-Backbone interact. energy: 1.311 local terms energy: -107.346050 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -146.182836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.182836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.182836 (E_RNA) where: Base-Base interactions energy: -42.265 where: short stacking energy: -37.190 Base-Backbone interact. energy: 0.025 local terms energy: -103.942709 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -9.560 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: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -150.110707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.110707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.110707 (E_RNA) where: Base-Base interactions energy: -62.996 where: short stacking energy: -47.965 Base-Backbone interact. energy: 1.319 local terms energy: -88.433400 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -148.821336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.821336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.821336 (E_RNA) where: Base-Base interactions energy: -64.214 where: short stacking energy: -38.766 Base-Backbone interact. energy: -0.205 local terms energy: -84.401654 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: 2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -500.413155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.413155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.413155 (E_RNA) where: Base-Base interactions energy: -351.157 where: short stacking energy: -138.819 Base-Backbone interact. energy: -1.112 local terms energy: -148.144143 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -470.528942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.528942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.528942 (E_RNA) where: Base-Base interactions energy: -330.346 where: short stacking energy: -129.500 Base-Backbone interact. energy: -1.177 local terms energy: -139.006121 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -38.090 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -397.755148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.755148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.755148 (E_RNA) where: Base-Base interactions energy: -265.810 where: short stacking energy: -114.009 Base-Backbone interact. energy: -0.482 local terms energy: -131.463037 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -22.609 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: 6 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -293.629810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.629810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.629810 (E_RNA) where: Base-Base interactions energy: -172.250 where: short stacking energy: -83.321 Base-Backbone interact. energy: 1.228 local terms energy: -122.607722 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -19.453 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: 4 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -246.437732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.437732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.437732 (E_RNA) where: Base-Base interactions energy: -133.218 where: short stacking energy: -62.432 Base-Backbone interact. energy: 0.813 local terms energy: -114.032873 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -171.166895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.166895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.166895 (E_RNA) where: Base-Base interactions energy: -63.306 where: short stacking energy: -43.392 Base-Backbone interact. energy: -1.175 local terms energy: -106.686660 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -143.363148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.363148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.363148 (E_RNA) where: Base-Base interactions energy: -59.130 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.488 local terms energy: -83.746103 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -6.347 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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -130.773518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.773518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.773518 (E_RNA) where: Base-Base interactions energy: -46.348 where: short stacking energy: -40.714 Base-Backbone interact. energy: -1.157 local terms energy: -83.268981 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -506.453957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.453957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.453957 (E_RNA) where: Base-Base interactions energy: -348.258 where: short stacking energy: -140.912 Base-Backbone interact. energy: 1.660 local terms energy: -159.856350 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -460.808291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.808291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.808291 (E_RNA) where: Base-Base interactions energy: -321.499 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.933 local terms energy: -138.376615 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -388.354909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.354909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.354909 (E_RNA) where: Base-Base interactions energy: -265.249 where: short stacking energy: -109.290 Base-Backbone interact. energy: -1.468 local terms energy: -121.637552 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -261.612450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.612450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.612450 (E_RNA) where: Base-Base interactions energy: -153.620 where: short stacking energy: -70.277 Base-Backbone interact. energy: -1.446 local terms energy: -106.546430 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -10.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -226.261932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.261932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.261932 (E_RNA) where: Base-Base interactions energy: -121.445 where: short stacking energy: -58.466 Base-Backbone interact. energy: 0.061 local terms energy: -105.265760 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -146.779906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.779906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.779906 (E_RNA) where: Base-Base interactions energy: -55.764 where: short stacking energy: -50.359 Base-Backbone interact. energy: -0.493 local terms energy: -90.523408 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -11.996 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -137.114909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.114909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.114909 (E_RNA) where: Base-Base interactions energy: -43.039 where: short stacking energy: -39.697 Base-Backbone interact. energy: -1.108 local terms energy: -92.967903 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -118.238784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.238784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.238784 (E_RNA) where: Base-Base interactions energy: -42.802 where: short stacking energy: -32.337 Base-Backbone interact. energy: -0.350 local terms energy: -75.086740 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: 12.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -498.299837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.299837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.299837 (E_RNA) where: Base-Base interactions energy: -348.680 where: short stacking energy: -141.488 Base-Backbone interact. energy: -0.719 local terms energy: -148.900172 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -36.856 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: 7 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -479.445964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.445964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.445964 (E_RNA) where: Base-Base interactions energy: -333.069 where: short stacking energy: -129.875 Base-Backbone interact. energy: -1.070 local terms energy: -145.306195 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -375.723091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.723091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.723091 (E_RNA) where: Base-Base interactions energy: -241.930 where: short stacking energy: -95.993 Base-Backbone interact. energy: -0.907 local terms energy: -132.886410 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -23.966 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -279.273304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.273304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.273304 (E_RNA) where: Base-Base interactions energy: -174.705 where: short stacking energy: -80.635 Base-Backbone interact. energy: -0.811 local terms energy: -103.756977 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -243.700679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.700679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.700679 (E_RNA) where: Base-Base interactions energy: -142.240 where: short stacking energy: -61.779 Base-Backbone interact. energy: -0.306 local terms energy: -101.400620 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -143.710506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.710506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.710506 (E_RNA) where: Base-Base interactions energy: -46.901 where: short stacking energy: -42.432 Base-Backbone interact. energy: -0.559 local terms energy: -98.491429 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -19.605 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: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -156.657750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.657750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.657750 (E_RNA) where: Base-Base interactions energy: -63.710 where: short stacking energy: -48.755 Base-Backbone interact. energy: -0.467 local terms energy: -92.480248 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -3.993 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -118.791391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.791391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.791391 (E_RNA) where: Base-Base interactions energy: -34.794 where: short stacking energy: -30.241 Base-Backbone interact. energy: 0.496 local terms energy: -85.032505 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: 2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -492.982635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.982635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.982635 (E_RNA) where: Base-Base interactions energy: -344.777 where: short stacking energy: -142.685 Base-Backbone interact. energy: -0.603 local terms energy: -147.602459 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -467.305440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.305440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.305440 (E_RNA) where: Base-Base interactions energy: -331.619 where: short stacking energy: -130.104 Base-Backbone interact. energy: -0.898 local terms energy: -134.788185 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -37.152 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -395.955847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.955847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.955847 (E_RNA) where: Base-Base interactions energy: -251.219 where: short stacking energy: -101.094 Base-Backbone interact. energy: -1.093 local terms energy: -143.644396 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -22.661 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: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -288.267327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.267327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.267327 (E_RNA) where: Base-Base interactions energy: -186.599 where: short stacking energy: -76.657 Base-Backbone interact. energy: 1.453 local terms energy: -103.121406 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -232.323990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.323990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.323990 (E_RNA) where: Base-Base interactions energy: -133.373 where: short stacking energy: -64.869 Base-Backbone interact. energy: -0.406 local terms energy: -99.056522 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -135.428589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.428589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.428589 (E_RNA) where: Base-Base interactions energy: -73.761 where: short stacking energy: -45.372 Base-Backbone interact. energy: 5.213 local terms energy: -66.880415 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: 6.603 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: 2 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -138.932987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.932987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.932987 (E_RNA) where: Base-Base interactions energy: -51.912 where: short stacking energy: -46.581 Base-Backbone interact. energy: -0.672 local terms energy: -89.041834 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -125.407380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.407380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.407380 (E_RNA) where: Base-Base interactions energy: -48.604 where: short stacking energy: -40.851 Base-Backbone interact. energy: 0.511 local terms energy: -77.314073 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: 4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -488.434790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.434790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.434790 (E_RNA) where: Base-Base interactions energy: -340.148 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.155 local terms energy: -148.132301 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -39.827 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: 421 Temperature: 0.964286 Total energy: -472.064672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.064672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.064672 (E_RNA) where: Base-Base interactions energy: -317.626 where: short stacking energy: -126.957 Base-Backbone interact. energy: 0.563 local terms energy: -155.001794 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -25.252 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -379.615848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.615848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.615848 (E_RNA) where: Base-Base interactions energy: -234.740 where: short stacking energy: -112.162 Base-Backbone interact. energy: -1.123 local terms energy: -143.752914 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -23.089 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: 6 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -296.482773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.482773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.482773 (E_RNA) where: Base-Base interactions energy: -188.628 where: short stacking energy: -78.680 Base-Backbone interact. energy: -1.054 local terms energy: -106.800833 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -9.448 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: 4 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -237.211661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.211661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.211661 (E_RNA) where: Base-Base interactions energy: -137.816 where: short stacking energy: -67.179 Base-Backbone interact. energy: -0.761 local terms energy: -98.635187 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -3.418 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: 5 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -133.457682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.457682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.457682 (E_RNA) where: Base-Base interactions energy: -37.952 where: short stacking energy: -31.843 Base-Backbone interact. energy: -0.171 local terms energy: -95.335398 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -135.151853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.151853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.151853 (E_RNA) where: Base-Base interactions energy: -47.469 where: short stacking energy: -38.822 Base-Backbone interact. energy: -0.645 local terms energy: -87.037329 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -127.514132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.514132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.514132 (E_RNA) where: Base-Base interactions energy: -45.258 where: short stacking energy: -32.643 Base-Backbone interact. energy: -0.622 local terms energy: -81.633217 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: 3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -499.235967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.235967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.235967 (E_RNA) where: Base-Base interactions energy: -341.082 where: short stacking energy: -141.572 Base-Backbone interact. energy: 1.861 local terms energy: -160.014585 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -474.174583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.174583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.174583 (E_RNA) where: Base-Base interactions energy: -332.249 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.393 local terms energy: -140.532423 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -364.468648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.468648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.468648 (E_RNA) where: Base-Base interactions energy: -241.051 where: short stacking energy: -101.065 Base-Backbone interact. energy: -0.764 local terms energy: -122.653390 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -282.810357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.810357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.810357 (E_RNA) where: Base-Base interactions energy: -167.833 where: short stacking energy: -67.332 Base-Backbone interact. energy: -0.113 local terms energy: -114.864695 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -230.483589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.483589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.483589 (E_RNA) where: Base-Base interactions energy: -144.886 where: short stacking energy: -67.019 Base-Backbone interact. energy: 0.729 local terms energy: -86.325673 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -6.583 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -138.054866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.054866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.054866 (E_RNA) where: Base-Base interactions energy: -55.017 where: short stacking energy: -45.846 Base-Backbone interact. energy: -0.848 local terms energy: -82.190452 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: 5.260 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: 3 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -137.417885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.417885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.417885 (E_RNA) where: Base-Base interactions energy: -47.662 where: short stacking energy: -43.994 Base-Backbone interact. energy: -0.242 local terms energy: -89.513476 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: 1.387 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: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -102.651989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.651989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.651989 (E_RNA) where: Base-Base interactions energy: -33.270 where: short stacking energy: -28.983 Base-Backbone interact. energy: -1.131 local terms energy: -68.609548 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: 16.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -477.908021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.908021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.908021 (E_RNA) where: Base-Base interactions energy: -314.517 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.464 local terms energy: -162.926342 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -27.056 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: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -466.611685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.611685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.611685 (E_RNA) where: Base-Base interactions energy: -329.278 where: short stacking energy: -124.819 Base-Backbone interact. energy: -0.373 local terms energy: -136.961176 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -377.177489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.177489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.177489 (E_RNA) where: Base-Base interactions energy: -242.268 where: short stacking energy: -101.391 Base-Backbone interact. energy: -0.937 local terms energy: -134.375074 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.997 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: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -275.383255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.383255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.383255 (E_RNA) where: Base-Base interactions energy: -164.758 where: short stacking energy: -70.846 Base-Backbone interact. energy: -0.116 local terms energy: -110.509171 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -9.979 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: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -240.719628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.719628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.719628 (E_RNA) where: Base-Base interactions energy: -150.045 where: short stacking energy: -72.365 Base-Backbone interact. energy: -0.179 local terms energy: -90.496101 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -155.212314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.212314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.212314 (E_RNA) where: Base-Base interactions energy: -55.701 where: short stacking energy: -49.136 Base-Backbone interact. energy: -1.031 local terms energy: -98.909663 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -126.799058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.799058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.799058 (E_RNA) where: Base-Base interactions energy: -45.527 where: short stacking energy: -35.133 Base-Backbone interact. energy: -0.984 local terms energy: -80.885968 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -10.069 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: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -123.637039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.637039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.637039 (E_RNA) where: Base-Base interactions energy: -40.769 where: short stacking energy: -35.324 Base-Backbone interact. energy: -0.390 local terms energy: -82.478420 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: 4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -476.975987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.975987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.975987 (E_RNA) where: Base-Base interactions energy: -343.548 where: short stacking energy: -135.030 Base-Backbone interact. energy: -1.538 local terms energy: -131.890512 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -476.215552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.215552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.215552 (E_RNA) where: Base-Base interactions energy: -322.682 where: short stacking energy: -136.806 Base-Backbone interact. energy: -1.398 local terms energy: -152.135556 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -389.213977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.213977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.213977 (E_RNA) where: Base-Base interactions energy: -258.376 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.768 local terms energy: -130.069971 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -270.091091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.091091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.091091 (E_RNA) where: Base-Base interactions energy: -163.547 where: short stacking energy: -62.729 Base-Backbone interact. energy: -0.641 local terms energy: -105.902558 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -222.144642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.144642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.144642 (E_RNA) where: Base-Base interactions energy: -124.794 where: short stacking energy: -62.809 Base-Backbone interact. energy: -0.900 local terms energy: -96.450834 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -7.098 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -147.824329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.824329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.824329 (E_RNA) where: Base-Base interactions energy: -62.561 where: short stacking energy: -50.316 Base-Backbone interact. energy: -0.227 local terms energy: -85.035668 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -7.790 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: 5 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -115.988626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.988626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.988626 (E_RNA) where: Base-Base interactions energy: -39.250 where: short stacking energy: -29.217 Base-Backbone interact. energy: -0.117 local terms energy: -77.193361 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: 6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -108.370955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.370955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.370955 (E_RNA) where: Base-Base interactions energy: -44.317 where: short stacking energy: -28.871 Base-Backbone interact. energy: 0.485 local terms energy: -64.538557 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: 11.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -486.527351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.527351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.527351 (E_RNA) where: Base-Base interactions energy: -339.434 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.480 local terms energy: -146.613454 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -473.853784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.853784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.853784 (E_RNA) where: Base-Base interactions energy: -327.426 where: short stacking energy: -133.099 Base-Backbone interact. energy: -0.606 local terms energy: -145.821001 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -372.207992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.207992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.207992 (E_RNA) where: Base-Base interactions energy: -239.256 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.737 local terms energy: -132.215412 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -272.080317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.080317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.080317 (E_RNA) where: Base-Base interactions energy: -161.725 where: short stacking energy: -60.011 Base-Backbone interact. energy: -0.086 local terms energy: -110.270113 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -221.891284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.891284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.891284 (E_RNA) where: Base-Base interactions energy: -121.567 where: short stacking energy: -66.985 Base-Backbone interact. energy: -0.770 local terms energy: -99.554727 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -129.520779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.520779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.520779 (E_RNA) where: Base-Base interactions energy: -41.373 where: short stacking energy: -36.302 Base-Backbone interact. energy: -0.763 local terms energy: -87.385273 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: 3.981 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: 3 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -128.068597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.068597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.068597 (E_RNA) where: Base-Base interactions energy: -32.348 where: short stacking energy: -28.731 Base-Backbone interact. energy: -0.554 local terms energy: -95.241062 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -123.115346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.115346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.115346 (E_RNA) where: Base-Base interactions energy: -42.208 where: short stacking energy: -37.883 Base-Backbone interact. energy: 0.358 local terms energy: -81.265536 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: 4.000 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: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -495.045858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.045858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.045858 (E_RNA) where: Base-Base interactions energy: -345.649 where: short stacking energy: -134.296 Base-Backbone interact. energy: -1.204 local terms energy: -148.192712 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -462.734877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.734877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.734877 (E_RNA) where: Base-Base interactions energy: -324.087 where: short stacking energy: -129.332 Base-Backbone interact. energy: -2.088 local terms energy: -136.559721 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -378.543945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.543945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.543945 (E_RNA) where: Base-Base interactions energy: -253.391 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.883 local terms energy: -124.269350 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -23.028 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: 6 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -273.987927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.987927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.987927 (E_RNA) where: Base-Base interactions energy: -163.811 where: short stacking energy: -72.026 Base-Backbone interact. energy: -0.590 local terms energy: -109.587261 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -10.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -210.513782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.513782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.513782 (E_RNA) where: Base-Base interactions energy: -125.721 where: short stacking energy: -67.334 Base-Backbone interact. energy: -0.293 local terms energy: -87.126392 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.626 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -141.960084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.960084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.960084 (E_RNA) where: Base-Base interactions energy: -51.974 where: short stacking energy: -46.086 Base-Backbone interact. energy: 0.648 local terms energy: -90.634384 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -134.968416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.968416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.968416 (E_RNA) where: Base-Base interactions energy: -38.660 where: short stacking energy: -35.405 Base-Backbone interact. energy: 1.203 local terms energy: -99.272838 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -16.761 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: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -115.952455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.952455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.952455 (E_RNA) where: Base-Base interactions energy: -46.941 where: short stacking energy: -43.540 Base-Backbone interact. energy: -0.676 local terms energy: -68.831733 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -468.010253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.010253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.010253 (E_RNA) where: Base-Base interactions energy: -318.070 where: short stacking energy: -128.526 Base-Backbone interact. energy: -2.358 local terms energy: -147.581391 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -32.290 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: 1 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -387.138433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.138433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.138433 (E_RNA) where: Base-Base interactions energy: -251.310 where: short stacking energy: -111.959 Base-Backbone interact. energy: -0.365 local terms energy: -135.464152 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -27.840 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: 8 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -470.302155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.302155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.302155 (E_RNA) where: Base-Base interactions energy: -316.884 where: short stacking energy: -129.623 Base-Backbone interact. energy: -1.204 local terms energy: -152.214144 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -266.802923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.802923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.802923 (E_RNA) where: Base-Base interactions energy: -160.593 where: short stacking energy: -69.298 Base-Backbone interact. energy: -1.072 local terms energy: -105.138229 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -8.324 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: 4 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -237.976977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.976977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.976977 (E_RNA) where: Base-Base interactions energy: -123.468 where: short stacking energy: -75.746 Base-Backbone interact. energy: 1.200 local terms energy: -115.709386 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -130.806533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.806533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.806533 (E_RNA) where: Base-Base interactions energy: -44.374 where: short stacking energy: -29.735 Base-Backbone interact. energy: 0.407 local terms energy: -86.839277 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: 1.317 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: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -115.311930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.311930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.311930 (E_RNA) where: Base-Base interactions energy: -54.395 where: short stacking energy: -37.172 Base-Backbone interact. energy: -1.128 local terms energy: -59.788250 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: 13.176 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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -106.059751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.059751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.059751 (E_RNA) where: Base-Base interactions energy: -30.866 where: short stacking energy: -18.235 Base-Backbone interact. energy: 6.672 local terms energy: -81.865177 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: 17.202 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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -470.875104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.875104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.875104 (E_RNA) where: Base-Base interactions energy: -316.898 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.400 local terms energy: -153.577120 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -400.175269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.175269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.175269 (E_RNA) where: Base-Base interactions energy: -256.207 where: short stacking energy: -114.868 Base-Backbone interact. energy: -0.831 local terms energy: -143.137065 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -31.279 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: 8 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -470.631152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.631152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.631152 (E_RNA) where: Base-Base interactions energy: -329.039 where: short stacking energy: -122.225 Base-Backbone interact. energy: 0.235 local terms energy: -141.827084 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -35.148 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: 6 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -300.088950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.088950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.088950 (E_RNA) where: Base-Base interactions energy: -184.195 where: short stacking energy: -74.161 Base-Backbone interact. energy: -0.436 local terms energy: -115.458589 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -8.848 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: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -210.600008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.600008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.600008 (E_RNA) where: Base-Base interactions energy: -117.109 where: short stacking energy: -62.346 Base-Backbone interact. energy: 5.920 local terms energy: -99.411679 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -127.631677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.631677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.631677 (E_RNA) where: Base-Base interactions energy: -53.585 where: short stacking energy: -39.828 Base-Backbone interact. energy: -1.039 local terms energy: -73.007369 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: 3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -133.248290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.248290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.248290 (E_RNA) where: Base-Base interactions energy: -40.207 where: short stacking energy: -39.553 Base-Backbone interact. energy: 1.638 local terms energy: -94.678981 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: 2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -115.212205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.212205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.212205 (E_RNA) where: Base-Base interactions energy: -33.038 where: short stacking energy: -26.820 Base-Backbone interact. energy: 3.143 local terms energy: -85.316699 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: 4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -472.791201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.791201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.791201 (E_RNA) where: Base-Base interactions energy: -317.695 where: short stacking energy: -130.319 Base-Backbone interact. energy: -1.412 local terms energy: -153.683838 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -476.027329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.027329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.027329 (E_RNA) where: Base-Base interactions energy: -323.798 where: short stacking energy: -131.530 Base-Backbone interact. energy: 1.340 local terms energy: -153.568599 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -395.686794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.686794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.686794 (E_RNA) where: Base-Base interactions energy: -262.968 where: short stacking energy: -120.689 Base-Backbone interact. energy: 0.603 local terms energy: -133.322146 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -286.269291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.269291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.269291 (E_RNA) where: Base-Base interactions energy: -181.966 where: short stacking energy: -80.771 Base-Backbone interact. energy: -0.724 local terms energy: -103.578636 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -15.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -220.892345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.892345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.892345 (E_RNA) where: Base-Base interactions energy: -118.116 where: short stacking energy: -71.810 Base-Backbone interact. energy: 0.256 local terms energy: -103.713987 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -119.539762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.539762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.539762 (E_RNA) where: Base-Base interactions energy: -43.692 where: short stacking energy: -35.174 Base-Backbone interact. energy: 0.499 local terms energy: -76.346417 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: 4.098 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: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -121.471862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.471862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.471862 (E_RNA) where: Base-Base interactions energy: -44.313 where: short stacking energy: -33.106 Base-Backbone interact. energy: -0.588 local terms energy: -76.569877 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: 1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -128.427561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.427561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.427561 (E_RNA) where: Base-Base interactions energy: -53.443 where: short stacking energy: -47.745 Base-Backbone interact. energy: 0.491 local terms energy: -75.475787 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: 6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -492.259414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.259414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.259414 (E_RNA) where: Base-Base interactions energy: -346.590 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.374 local terms energy: -145.295196 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -472.083332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.083332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.083332 (E_RNA) where: Base-Base interactions energy: -330.533 where: short stacking energy: -131.110 Base-Backbone interact. energy: -1.064 local terms energy: -140.486510 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -379.776773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.776773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.776773 (E_RNA) where: Base-Base interactions energy: -250.748 where: short stacking energy: -115.834 Base-Backbone interact. energy: -1.669 local terms energy: -127.359984 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -295.751152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.751152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.751152 (E_RNA) where: Base-Base interactions energy: -189.068 where: short stacking energy: -84.545 Base-Backbone interact. energy: -0.324 local terms energy: -106.358495 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -19.878 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: 4 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -210.817355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.817355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.817355 (E_RNA) where: Base-Base interactions energy: -109.639 where: short stacking energy: -56.963 Base-Backbone interact. energy: 0.937 local terms energy: -102.115385 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -1.736 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: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -134.192559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.192559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.192559 (E_RNA) where: Base-Base interactions energy: -46.387 where: short stacking energy: -40.949 Base-Backbone interact. energy: -0.856 local terms energy: -87.279820 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: 7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -146.389128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.389128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.389128 (E_RNA) where: Base-Base interactions energy: -44.080 where: short stacking energy: -34.835 Base-Backbone interact. energy: -0.686 local terms energy: -101.623627 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -125.032436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.032436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.032436 (E_RNA) where: Base-Base interactions energy: -55.071 where: short stacking energy: -42.318 Base-Backbone interact. energy: 3.130 local terms energy: -73.553745 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: 0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -497.125622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.125622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.125622 (E_RNA) where: Base-Base interactions energy: -343.502 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.898 local terms energy: -152.863029 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -483.520971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.520971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.520971 (E_RNA) where: Base-Base interactions energy: -340.336 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.243 local terms energy: -142.941955 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -380.332250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.332250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.332250 (E_RNA) where: Base-Base interactions energy: -250.901 where: short stacking energy: -107.785 Base-Backbone interact. energy: -0.092 local terms energy: -129.339863 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -314.800720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.800720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.800720 (E_RNA) where: Base-Base interactions energy: -186.493 where: short stacking energy: -111.475 Base-Backbone interact. energy: 0.049 local terms energy: -128.356407 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -228.574429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.574429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.574429 (E_RNA) where: Base-Base interactions energy: -123.534 where: short stacking energy: -70.920 Base-Backbone interact. energy: 0.728 local terms energy: -107.202381 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -132.303674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.303674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.303674 (E_RNA) where: Base-Base interactions energy: -54.327 where: short stacking energy: -34.183 Base-Backbone interact. energy: 5.496 local terms energy: -83.473078 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: 8.408 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: 3 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -124.722624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.722624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.722624 (E_RNA) where: Base-Base interactions energy: -41.278 where: short stacking energy: -35.735 Base-Backbone interact. energy: -0.344 local terms energy: -83.100573 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: 5.260 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: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -118.617233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.617233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.617233 (E_RNA) where: Base-Base interactions energy: -37.827 where: short stacking energy: -31.279 Base-Backbone interact. energy: -1.385 local terms energy: -79.405248 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: 11.824 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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -474.372261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.372261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.372261 (E_RNA) where: Base-Base interactions energy: -323.126 where: short stacking energy: -128.672 Base-Backbone interact. energy: -2.226 local terms energy: -149.019756 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -505.252159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.252159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.252159 (E_RNA) where: Base-Base interactions energy: -348.616 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.407 local terms energy: -156.229146 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -42.370 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: 1 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -375.383775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.383775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.383775 (E_RNA) where: Base-Base interactions energy: -246.758 where: short stacking energy: -106.783 Base-Backbone interact. energy: -0.948 local terms energy: -127.678428 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -325.604546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.604546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.604546 (E_RNA) where: Base-Base interactions energy: -211.898 where: short stacking energy: -101.477 Base-Backbone interact. energy: -0.269 local terms energy: -113.437316 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -244.323961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.323961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.323961 (E_RNA) where: Base-Base interactions energy: -132.511 where: short stacking energy: -73.470 Base-Backbone interact. energy: 0.015 local terms energy: -114.242749 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -11.433 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: 2.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -148.384131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.384131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.384131 (E_RNA) where: Base-Base interactions energy: -55.112 where: short stacking energy: -40.921 Base-Backbone interact. energy: 2.008 local terms energy: -95.279992 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: 6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -120.043302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.043302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.043302 (E_RNA) where: Base-Base interactions energy: -38.592 where: short stacking energy: -31.644 Base-Backbone interact. energy: 1.723 local terms energy: -83.832400 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: 7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -125.227651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.227651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.227651 (E_RNA) where: Base-Base interactions energy: -44.079 where: short stacking energy: -39.399 Base-Backbone interact. energy: -1.206 local terms energy: -79.985847 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -2.791 tors. eta vs tors. theta energy: -2.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -474.125141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.125141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.125141 (E_RNA) where: Base-Base interactions energy: -326.690 where: short stacking energy: -135.975 Base-Backbone interact. energy: 0.317 local terms energy: -147.752843 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -488.903339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.903339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.903339 (E_RNA) where: Base-Base interactions energy: -322.918 where: short stacking energy: -138.318 Base-Backbone interact. energy: 0.557 local terms energy: -166.542176 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -363.699090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.699090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.699090 (E_RNA) where: Base-Base interactions energy: -242.431 where: short stacking energy: -102.862 Base-Backbone interact. energy: -0.483 local terms energy: -120.785435 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -310.106859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.106859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.106859 (E_RNA) where: Base-Base interactions energy: -203.149 where: short stacking energy: -85.796 Base-Backbone interact. energy: -0.559 local terms energy: -106.398930 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -13.872 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: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -263.843199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.843199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.843199 (E_RNA) where: Base-Base interactions energy: -135.256 where: short stacking energy: -86.569 Base-Backbone interact. energy: 0.094 local terms energy: -129.055835 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -134.598424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.598424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.598424 (E_RNA) where: Base-Base interactions energy: -40.685 where: short stacking energy: -38.501 Base-Backbone interact. energy: -0.605 local terms energy: -93.308671 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -124.461180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.461180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.461180 (E_RNA) where: Base-Base interactions energy: -55.535 where: short stacking energy: -51.281 Base-Backbone interact. energy: -0.230 local terms energy: -68.696521 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -1.535 tors. eta vs tors. theta energy: 1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -113.827713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.827713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.827713 (E_RNA) where: Base-Base interactions energy: -51.808 where: short stacking energy: -31.307 Base-Backbone interact. energy: 4.133 local terms energy: -68.239976 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: 4.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -498.296197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.296197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.296197 (E_RNA) where: Base-Base interactions energy: -350.849 where: short stacking energy: -144.591 Base-Backbone interact. energy: -0.096 local terms energy: -147.350599 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -472.499643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.499643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.499643 (E_RNA) where: Base-Base interactions energy: -324.827 where: short stacking energy: -137.054 Base-Backbone interact. energy: -1.211 local terms energy: -146.461300 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -366.406269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.406269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.406269 (E_RNA) where: Base-Base interactions energy: -238.689 where: short stacking energy: -99.856 Base-Backbone interact. energy: -0.571 local terms energy: -127.145941 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -21.132 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: 6 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -338.729925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.729925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.729925 (E_RNA) where: Base-Base interactions energy: -214.064 where: short stacking energy: -90.341 Base-Backbone interact. energy: -0.140 local terms energy: -124.526094 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -231.436658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.436658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.436658 (E_RNA) where: Base-Base interactions energy: -135.897 where: short stacking energy: -81.364 Base-Backbone interact. energy: 0.969 local terms energy: -96.508372 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -15.141 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: 3 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -146.061590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.061590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.061590 (E_RNA) where: Base-Base interactions energy: -53.108 where: short stacking energy: -45.591 Base-Backbone interact. energy: -0.494 local terms energy: -92.459432 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -2.117 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -123.412190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.412190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.412190 (E_RNA) where: Base-Base interactions energy: -34.142 where: short stacking energy: -20.273 Base-Backbone interact. energy: -1.993 local terms energy: -88.024078 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: 8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -125.160871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.160871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.160871 (E_RNA) where: Base-Base interactions energy: -36.429 where: short stacking energy: -35.799 Base-Backbone interact. energy: -0.215 local terms energy: -88.556787 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: 2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -502.848958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.848958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.848958 (E_RNA) where: Base-Base interactions energy: -340.105 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.079 local terms energy: -162.664438 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -42.477 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: 7 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -468.580309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.580309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.580309 (E_RNA) where: Base-Base interactions energy: -324.348 where: short stacking energy: -128.726 Base-Backbone interact. energy: 1.399 local terms energy: -145.630814 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -35.761 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: 1 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -377.843383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.843383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.843383 (E_RNA) where: Base-Base interactions energy: -246.343 where: short stacking energy: -90.634 Base-Backbone interact. energy: 0.789 local terms energy: -132.289197 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -328.364399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.364399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.364399 (E_RNA) where: Base-Base interactions energy: -220.430 where: short stacking energy: -97.014 Base-Backbone interact. energy: -0.732 local terms energy: -107.202882 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -238.777144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.777144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.777144 (E_RNA) where: Base-Base interactions energy: -131.866 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.707 local terms energy: -106.204081 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -9.618 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: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -153.305020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.305020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.305020 (E_RNA) where: Base-Base interactions energy: -59.843 where: short stacking energy: -49.659 Base-Backbone interact. energy: -0.646 local terms energy: -93.363770 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -110.392366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.392366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.392366 (E_RNA) where: Base-Base interactions energy: -25.231 where: short stacking energy: -23.560 Base-Backbone interact. energy: -1.373 local terms energy: -83.788415 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: 5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -125.025508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.025508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.025508 (E_RNA) where: Base-Base interactions energy: -36.190 where: short stacking energy: -35.948 Base-Backbone interact. energy: -2.075 local terms energy: -86.760511 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -505.669151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.669151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.669151 (E_RNA) where: Base-Base interactions energy: -345.322 where: short stacking energy: -144.472 Base-Backbone interact. energy: -1.154 local terms energy: -159.192601 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -463.417642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.417642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.417642 (E_RNA) where: Base-Base interactions energy: -326.977 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.141 local terms energy: -136.299069 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -391.546753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.546753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.546753 (E_RNA) where: Base-Base interactions energy: -260.222 where: short stacking energy: -105.344 Base-Backbone interact. energy: -0.859 local terms energy: -130.465313 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -300.009365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.009365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.009365 (E_RNA) where: Base-Base interactions energy: -183.254 where: short stacking energy: -84.564 Base-Backbone interact. energy: -0.790 local terms energy: -115.966050 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.195 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -228.275243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.275243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.275243 (E_RNA) where: Base-Base interactions energy: -126.517 where: short stacking energy: -57.923 Base-Backbone interact. energy: 0.794 local terms energy: -102.552725 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -136.294626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.294626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.294626 (E_RNA) where: Base-Base interactions energy: -46.575 where: short stacking energy: -43.200 Base-Backbone interact. energy: -0.748 local terms energy: -88.971602 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: 1.334 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: 5 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -122.563060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.563060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.563060 (E_RNA) where: Base-Base interactions energy: -45.651 where: short stacking energy: -42.624 Base-Backbone interact. energy: 0.782 local terms energy: -78.195375 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -104.703448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.703448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.703448 (E_RNA) where: Base-Base interactions energy: -45.195 where: short stacking energy: -21.640 Base-Backbone interact. energy: 0.858 local terms energy: -60.366076 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -0.972 tors. eta vs tors. theta energy: 11.865 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -498.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.059750 (E_RNA) where: Base-Base interactions energy: -341.959 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.136 local terms energy: -155.964597 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -479.739903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.739903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.739903 (E_RNA) where: Base-Base interactions energy: -335.071 where: short stacking energy: -124.258 Base-Backbone interact. energy: -0.525 local terms energy: -144.143245 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -385.811629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.811629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.811629 (E_RNA) where: Base-Base interactions energy: -259.078 where: short stacking energy: -109.807 Base-Backbone interact. energy: 2.201 local terms energy: -128.934868 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -297.288052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.288052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.288052 (E_RNA) where: Base-Base interactions energy: -179.652 where: short stacking energy: -79.634 Base-Backbone interact. energy: -0.201 local terms energy: -117.434679 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -252.116416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.116416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.116416 (E_RNA) where: Base-Base interactions energy: -151.484 where: short stacking energy: -61.763 Base-Backbone interact. energy: -0.692 local terms energy: -99.940813 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -5.241 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: 5 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -134.352856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.352856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.352856 (E_RNA) where: Base-Base interactions energy: -44.041 where: short stacking energy: -41.106 Base-Backbone interact. energy: -0.228 local terms energy: -90.084205 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -139.699671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.699671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.699671 (E_RNA) where: Base-Base interactions energy: -61.994 where: short stacking energy: -36.105 Base-Backbone interact. energy: 1.998 local terms energy: -79.741533 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: 8.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -123.468170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.468170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.468170 (E_RNA) where: Base-Base interactions energy: -49.155 where: short stacking energy: -38.248 Base-Backbone interact. energy: -0.389 local terms energy: -74.060660 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: 3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -487.649630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.649630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.649630 (E_RNA) where: Base-Base interactions energy: -340.252 where: short stacking energy: -140.877 Base-Backbone interact. energy: -0.226 local terms energy: -147.171745 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -480.882846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.882846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.882846 (E_RNA) where: Base-Base interactions energy: -333.089 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.403 local terms energy: -147.390764 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -42.019 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: 1 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -397.166609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.166609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.166609 (E_RNA) where: Base-Base interactions energy: -272.920 where: short stacking energy: -102.988 Base-Backbone interact. energy: -3.673 local terms energy: -120.573774 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -293.280633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.280633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.280633 (E_RNA) where: Base-Base interactions energy: -179.668 where: short stacking energy: -81.331 Base-Backbone interact. energy: 1.449 local terms energy: -115.061184 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -247.022681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.022681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.022681 (E_RNA) where: Base-Base interactions energy: -151.161 where: short stacking energy: -78.328 Base-Backbone interact. energy: 0.408 local terms energy: -96.270378 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -156.146651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.146651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.146651 (E_RNA) where: Base-Base interactions energy: -56.350 where: short stacking energy: -50.779 Base-Backbone interact. energy: -0.557 local terms energy: -99.406820 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -115.290728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.290728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.290728 (E_RNA) where: Base-Base interactions energy: -36.859 where: short stacking energy: -24.479 Base-Backbone interact. energy: 0.575 local terms energy: -79.007069 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: 7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -126.917225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.917225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.917225 (E_RNA) where: Base-Base interactions energy: -40.069 where: short stacking energy: -24.291 Base-Backbone interact. energy: -1.361 local terms energy: -85.487243 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -16.003 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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -473.646655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.646655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.646655 (E_RNA) where: Base-Base interactions energy: -328.817 where: short stacking energy: -124.025 Base-Backbone interact. energy: -0.479 local terms energy: -144.351152 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -32.491 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: 439 Temperature: 0.964286 Total energy: -485.515254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.515254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.515254 (E_RNA) where: Base-Base interactions energy: -344.268 where: short stacking energy: -140.302 Base-Backbone interact. energy: 0.082 local terms energy: -141.329073 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -38.958 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: 1 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -388.463788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.463788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.463788 (E_RNA) where: Base-Base interactions energy: -269.259 where: short stacking energy: -97.616 Base-Backbone interact. energy: -0.339 local terms energy: -118.865702 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -9.748 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: 6 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -319.949789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.949789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.949789 (E_RNA) where: Base-Base interactions energy: -205.586 where: short stacking energy: -82.215 Base-Backbone interact. energy: -0.017 local terms energy: -114.347400 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -260.579579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.579579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.579579 (E_RNA) where: Base-Base interactions energy: -147.167 where: short stacking energy: -73.709 Base-Backbone interact. energy: -0.679 local terms energy: -112.733001 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -22.320 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -126.413132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.413132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.413132 (E_RNA) where: Base-Base interactions energy: -41.063 where: short stacking energy: -29.492 Base-Backbone interact. energy: -0.711 local terms energy: -85.108746 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: 5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -133.196490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.196490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.196490 (E_RNA) where: Base-Base interactions energy: -52.422 where: short stacking energy: -24.152 Base-Backbone interact. energy: -0.884 local terms energy: -79.890692 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: 4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -110.489395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.489395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.489395 (E_RNA) where: Base-Base interactions energy: -44.788 where: short stacking energy: -30.262 Base-Backbone interact. energy: 2.232 local terms energy: -67.933034 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: 8.316 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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -525.381339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.381339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.381339 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -149.980 Base-Backbone interact. energy: 1.463 local terms energy: -150.443709 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -458.779212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.779212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.779212 (E_RNA) where: Base-Base interactions energy: -318.323 where: short stacking energy: -122.865 Base-Backbone interact. energy: -0.844 local terms energy: -139.612113 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -35.390 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -343.892404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.892404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.892404 (E_RNA) where: Base-Base interactions energy: -217.205 where: short stacking energy: -100.939 Base-Backbone interact. energy: -0.793 local terms energy: -125.893878 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -366.835125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.835125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.835125 (E_RNA) where: Base-Base interactions energy: -245.692 where: short stacking energy: -104.169 Base-Backbone interact. energy: -1.241 local terms energy: -119.978788 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -249.617389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.617389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.617389 (E_RNA) where: Base-Base interactions energy: -151.577 where: short stacking energy: -79.392 Base-Backbone interact. energy: 0.425 local terms energy: -98.465793 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -138.193594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.193594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.193594 (E_RNA) where: Base-Base interactions energy: -58.812 where: short stacking energy: -44.142 Base-Backbone interact. energy: -0.592 local terms energy: -78.790327 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: 5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -117.560302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.560302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.560302 (E_RNA) where: Base-Base interactions energy: -48.101 where: short stacking energy: -40.120 Base-Backbone interact. energy: -1.205 local terms energy: -70.248555 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: 9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -132.016449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.016449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.016449 (E_RNA) where: Base-Base interactions energy: -50.679 where: short stacking energy: -36.700 Base-Backbone interact. energy: -1.297 local terms energy: -80.040150 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: 7.814 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: 441 Temperature: 0.900000 Total energy: -508.640535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.640535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.640535 (E_RNA) where: Base-Base interactions energy: -366.695 where: short stacking energy: -135.612 Base-Backbone interact. energy: -0.932 local terms energy: -141.013352 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -42.445 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: 7 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -475.612734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.612734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.612734 (E_RNA) where: Base-Base interactions energy: -328.269 where: short stacking energy: -135.030 Base-Backbone interact. energy: -0.199 local terms energy: -147.144067 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -367.774141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.774141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.774141 (E_RNA) where: Base-Base interactions energy: -238.515 where: short stacking energy: -107.812 Base-Backbone interact. energy: -0.954 local terms energy: -128.305198 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -354.477351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.477351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.477351 (E_RNA) where: Base-Base interactions energy: -231.363 where: short stacking energy: -92.934 Base-Backbone interact. energy: -0.540 local terms energy: -122.574628 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -282.747454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.747454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.747454 (E_RNA) where: Base-Base interactions energy: -169.234 where: short stacking energy: -82.197 Base-Backbone interact. energy: -0.310 local terms energy: -113.203486 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -133.665567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.665567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.665567 (E_RNA) where: Base-Base interactions energy: -44.868 where: short stacking energy: -30.193 Base-Backbone interact. energy: -0.666 local terms energy: -88.220854 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: 4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -119.739576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.739576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.739576 (E_RNA) where: Base-Base interactions energy: -35.189 where: short stacking energy: -32.729 Base-Backbone interact. energy: -0.231 local terms energy: -84.405632 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: 5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -117.234221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.234221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.234221 (E_RNA) where: Base-Base interactions energy: -33.477 where: short stacking energy: -25.341 Base-Backbone interact. energy: 1.698 local terms energy: -85.455392 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: 6.634 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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -508.863654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.863654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.863654 (E_RNA) where: Base-Base interactions energy: -363.012 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.114 local terms energy: -146.949817 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -498.437865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.437865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.437865 (E_RNA) where: Base-Base interactions energy: -337.562 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.087 local terms energy: -161.266321 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -387.246317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.246317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.246317 (E_RNA) where: Base-Base interactions energy: -265.337 where: short stacking energy: -103.738 Base-Backbone interact. energy: 1.160 local terms energy: -123.069692 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -23.044 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: 6 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -351.875807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.875807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.875807 (E_RNA) where: Base-Base interactions energy: -231.136 where: short stacking energy: -101.055 Base-Backbone interact. energy: -2.849 local terms energy: -117.890888 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -270.213885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.213885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.213885 (E_RNA) where: Base-Base interactions energy: -155.923 where: short stacking energy: -75.466 Base-Backbone interact. energy: -0.591 local terms energy: -113.700262 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -16.284 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: 3 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -130.225044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.225044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.225044 (E_RNA) where: Base-Base interactions energy: -51.340 where: short stacking energy: -39.111 Base-Backbone interact. energy: -0.373 local terms energy: -79.018221 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: 1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -136.332751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.332751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.332751 (E_RNA) where: Base-Base interactions energy: -54.425 where: short stacking energy: -43.946 Base-Backbone interact. energy: -0.296 local terms energy: -81.611538 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: 4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -124.538292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.538292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.538292 (E_RNA) where: Base-Base interactions energy: -37.350 where: short stacking energy: -27.700 Base-Backbone interact. energy: 0.607 local terms energy: -87.795849 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -10.464 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: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -500.137414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.137414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.137414 (E_RNA) where: Base-Base interactions energy: -358.704 where: short stacking energy: -136.763 Base-Backbone interact. energy: 1.011 local terms energy: -142.445366 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -479.124807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.124807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.124807 (E_RNA) where: Base-Base interactions energy: -328.500 where: short stacking energy: -128.500 Base-Backbone interact. energy: -0.042 local terms energy: -150.702382 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -380.709332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.709332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.709332 (E_RNA) where: Base-Base interactions energy: -249.156 where: short stacking energy: -105.086 Base-Backbone interact. energy: -1.998 local terms energy: -129.556026 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -351.304251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.304251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.304251 (E_RNA) where: Base-Base interactions energy: -226.908 where: short stacking energy: -99.629 Base-Backbone interact. energy: 1.161 local terms energy: -125.557292 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -261.752111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.752111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.752111 (E_RNA) where: Base-Base interactions energy: -144.951 where: short stacking energy: -74.658 Base-Backbone interact. energy: -0.903 local terms energy: -115.898066 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -14.914 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: 2 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -156.719149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.719149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.719149 (E_RNA) where: Base-Base interactions energy: -55.305 where: short stacking energy: -46.602 Base-Backbone interact. energy: -0.478 local terms energy: -100.936039 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -129.520348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.520348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.520348 (E_RNA) where: Base-Base interactions energy: -42.387 where: short stacking energy: -30.089 Base-Backbone interact. energy: 1.651 local terms energy: -90.265781 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -125.159985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.159985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.159985 (E_RNA) where: Base-Base interactions energy: -46.853 where: short stacking energy: -43.738 Base-Backbone interact. energy: -0.455 local terms energy: -77.851476 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: 9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -486.330280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.330280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.330280 (E_RNA) where: Base-Base interactions energy: -334.810 where: short stacking energy: -132.864 Base-Backbone interact. energy: 1.639 local terms energy: -153.449313 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -482.335352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.335352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.335352 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.636 local terms energy: -145.067301 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -38.885 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: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -379.605586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.605586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.605586 (E_RNA) where: Base-Base interactions energy: -241.373 where: short stacking energy: -104.067 Base-Backbone interact. energy: -0.509 local terms energy: -137.723963 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -328.273390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.273390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.273390 (E_RNA) where: Base-Base interactions energy: -205.257 where: short stacking energy: -85.452 Base-Backbone interact. energy: -0.374 local terms energy: -122.643036 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -260.220522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.220522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.220522 (E_RNA) where: Base-Base interactions energy: -145.781 where: short stacking energy: -67.529 Base-Backbone interact. energy: 0.558 local terms energy: -114.997355 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -153.652742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.652742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.652742 (E_RNA) where: Base-Base interactions energy: -70.049 where: short stacking energy: -45.654 Base-Backbone interact. energy: -1.774 local terms energy: -82.516877 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -123.751285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.751285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.751285 (E_RNA) where: Base-Base interactions energy: -50.337 where: short stacking energy: -36.511 Base-Backbone interact. energy: -1.109 local terms energy: -72.304801 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: 6.452 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: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -113.760620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.760620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.760620 (E_RNA) where: Base-Base interactions energy: -43.985 where: short stacking energy: -37.098 Base-Backbone interact. energy: -0.984 local terms energy: -71.082198 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: 5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -501.972541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.972541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.972541 (E_RNA) where: Base-Base interactions energy: -347.846 where: short stacking energy: -139.706 Base-Backbone interact. energy: -0.017 local terms energy: -154.109887 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -471.278947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.278947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.278947 (E_RNA) where: Base-Base interactions energy: -333.624 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.482 local terms energy: -140.069225 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -383.666576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.666576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.666576 (E_RNA) where: Base-Base interactions energy: -246.633 where: short stacking energy: -115.303 Base-Backbone interact. energy: -0.772 local terms energy: -136.261892 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -321.378653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.378653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.378653 (E_RNA) where: Base-Base interactions energy: -206.066 where: short stacking energy: -91.539 Base-Backbone interact. energy: -0.523 local terms energy: -115.616996 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -263.269444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.269444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.269444 (E_RNA) where: Base-Base interactions energy: -156.778 where: short stacking energy: -73.964 Base-Backbone interact. energy: 3.900 local terms energy: -110.391188 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -128.899254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.899254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.899254 (E_RNA) where: Base-Base interactions energy: -44.089 where: short stacking energy: -31.601 Base-Backbone interact. energy: -0.222 local terms energy: -84.588650 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: 8.358 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: 445 Temperature: 1.285714 Total energy: -131.866014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.866014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.866014 (E_RNA) where: Base-Base interactions energy: -46.875 where: short stacking energy: -44.612 Base-Backbone interact. energy: -0.381 local terms energy: -84.610019 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -115.462048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.462048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.462048 (E_RNA) where: Base-Base interactions energy: -38.198 where: short stacking energy: -35.010 Base-Backbone interact. energy: 0.818 local terms energy: -78.082644 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: 5.226 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: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -494.929299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.929299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.929299 (E_RNA) where: Base-Base interactions energy: -348.097 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.885 local terms energy: -145.947286 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -39.480 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: 8 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -476.729561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.729561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.729561 (E_RNA) where: Base-Base interactions energy: -332.982 where: short stacking energy: -132.508 Base-Backbone interact. energy: -0.045 local terms energy: -143.701969 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -37.039 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: 1 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -388.564439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.564439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.564439 (E_RNA) where: Base-Base interactions energy: -255.399 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.272 local terms energy: -132.893717 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -340.238874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.238874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.238874 (E_RNA) where: Base-Base interactions energy: -212.304 where: short stacking energy: -101.051 Base-Backbone interact. energy: -0.780 local terms energy: -127.155063 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -23.750 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: 4 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -257.661606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.661606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.661606 (E_RNA) where: Base-Base interactions energy: -150.711 where: short stacking energy: -76.701 Base-Backbone interact. energy: 0.142 local terms energy: -107.092130 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -143.913013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.913013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.913013 (E_RNA) where: Base-Base interactions energy: -41.693 where: short stacking energy: -34.962 Base-Backbone interact. energy: -0.991 local terms energy: -101.721398 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.109 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: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -125.184400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.184400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.184400 (E_RNA) where: Base-Base interactions energy: -34.079 where: short stacking energy: -33.640 Base-Backbone interact. energy: 2.568 local terms energy: -93.673212 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: 7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -128.224320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.224320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.224320 (E_RNA) where: Base-Base interactions energy: -44.701 where: short stacking energy: -38.915 Base-Backbone interact. energy: -0.153 local terms energy: -83.370406 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -492.386947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.386947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.386947 (E_RNA) where: Base-Base interactions energy: -347.239 where: short stacking energy: -137.085 Base-Backbone interact. energy: 0.722 local terms energy: -145.869702 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -477.538103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.538103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.538103 (E_RNA) where: Base-Base interactions energy: -326.311 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.724 local terms energy: -150.503049 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -33.885 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -406.323183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.323183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.323183 (E_RNA) where: Base-Base interactions energy: -261.260 where: short stacking energy: -119.958 Base-Backbone interact. energy: -0.174 local terms energy: -144.888852 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -28.495 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: 6 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -354.957709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.957709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.957709 (E_RNA) where: Base-Base interactions energy: -236.596 where: short stacking energy: -86.615 Base-Backbone interact. energy: -0.884 local terms energy: -117.477503 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -23.378 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: 4 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -254.333205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.333205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.333205 (E_RNA) where: Base-Base interactions energy: -154.580 where: short stacking energy: -68.773 Base-Backbone interact. energy: -0.385 local terms energy: -99.368460 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -154.776702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.776702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.776702 (E_RNA) where: Base-Base interactions energy: -54.068 where: short stacking energy: -52.830 Base-Backbone interact. energy: 0.172 local terms energy: -100.880584 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -109.233598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.233598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.233598 (E_RNA) where: Base-Base interactions energy: -34.562 where: short stacking energy: -27.063 Base-Backbone interact. energy: 0.532 local terms energy: -75.203630 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: 6.984 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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -109.668851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.668851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.668851 (E_RNA) where: Base-Base interactions energy: -28.032 where: short stacking energy: -22.880 Base-Backbone interact. energy: 1.294 local terms energy: -82.931414 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: 7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -490.743776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.743776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.743776 (E_RNA) where: Base-Base interactions energy: -339.903 where: short stacking energy: -138.970 Base-Backbone interact. energy: -0.222 local terms energy: -150.618453 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -496.668416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.668416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.668416 (E_RNA) where: Base-Base interactions energy: -355.062 where: short stacking energy: -140.873 Base-Backbone interact. energy: -0.492 local terms energy: -141.114526 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -385.436129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.436129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.436129 (E_RNA) where: Base-Base interactions energy: -257.128 where: short stacking energy: -102.041 Base-Backbone interact. energy: -1.015 local terms energy: -127.499525 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -17.405 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: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -345.886243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.886243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.886243 (E_RNA) where: Base-Base interactions energy: -221.733 where: short stacking energy: -91.119 Base-Backbone interact. energy: 1.385 local terms energy: -125.538361 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -269.820303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.820303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.820303 (E_RNA) where: Base-Base interactions energy: -166.032 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.108 local terms energy: -103.680395 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -163.386792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.386792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.386792 (E_RNA) where: Base-Base interactions energy: -77.635 where: short stacking energy: -48.652 Base-Backbone interact. energy: -0.456 local terms energy: -85.741765 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -128.161339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.161339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.161339 (E_RNA) where: Base-Base interactions energy: -50.321 where: short stacking energy: -43.677 Base-Backbone interact. energy: -0.555 local terms energy: -77.285440 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: 4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -120.335799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.335799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.335799 (E_RNA) where: Base-Base interactions energy: -39.772 where: short stacking energy: -26.109 Base-Backbone interact. energy: -1.287 local terms energy: -79.276697 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: 7.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -491.187133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.187133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.187133 (E_RNA) where: Base-Base interactions energy: -335.282 where: short stacking energy: -128.104 Base-Backbone interact. energy: -0.791 local terms energy: -155.114099 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -38.024 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: 8 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -489.943899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.943899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.943899 (E_RNA) where: Base-Base interactions energy: -340.549 where: short stacking energy: -122.491 Base-Backbone interact. energy: -1.199 local terms energy: -148.196373 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -378.589437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.589437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.589437 (E_RNA) where: Base-Base interactions energy: -255.339 where: short stacking energy: -111.231 Base-Backbone interact. energy: 0.583 local terms energy: -123.833671 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -344.648158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.648158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.648158 (E_RNA) where: Base-Base interactions energy: -225.078 where: short stacking energy: -99.462 Base-Backbone interact. energy: -0.418 local terms energy: -119.152732 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -263.463443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.463443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.463443 (E_RNA) where: Base-Base interactions energy: -157.612 where: short stacking energy: -64.060 Base-Backbone interact. energy: 0.777 local terms energy: -106.628401 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -183.438758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.438758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.438758 (E_RNA) where: Base-Base interactions energy: -82.049 where: short stacking energy: -67.948 Base-Backbone interact. energy: 2.164 local terms energy: -105.355715 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -121.675412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.675412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.675412 (E_RNA) where: Base-Base interactions energy: -45.750 where: short stacking energy: -32.371 Base-Backbone interact. energy: 0.836 local terms energy: -76.761344 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: 3.189 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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -124.115337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.115337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.115337 (E_RNA) where: Base-Base interactions energy: -36.033 where: short stacking energy: -24.579 Base-Backbone interact. energy: 0.203 local terms energy: -88.285834 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: 6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -512.088261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.088261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.088261 (E_RNA) where: Base-Base interactions energy: -365.062 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.146 local terms energy: -146.879885 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -499.879143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.879143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.879143 (E_RNA) where: Base-Base interactions energy: -358.803 where: short stacking energy: -141.624 Base-Backbone interact. energy: -1.129 local terms energy: -143.192041 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -383.471985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.471985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.471985 (E_RNA) where: Base-Base interactions energy: -256.443 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.414 local terms energy: -126.615136 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -25.609 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: 6 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -342.189875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.189875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.189875 (E_RNA) where: Base-Base interactions energy: -221.239 where: short stacking energy: -97.375 Base-Backbone interact. energy: -1.357 local terms energy: -119.593501 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -268.186272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.186272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.186272 (E_RNA) where: Base-Base interactions energy: -164.809 where: short stacking energy: -67.263 Base-Backbone interact. energy: -2.116 local terms energy: -101.260874 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -4.710 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: 2 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -169.921830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.921830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.921830 (E_RNA) where: Base-Base interactions energy: -70.910 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.146 local terms energy: -98.865187 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -127.326565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.326565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.326565 (E_RNA) where: Base-Base interactions energy: -47.648 where: short stacking energy: -36.368 Base-Backbone interact. energy: -0.660 local terms energy: -80.165801 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: 6.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -107.222767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.222767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.222767 (E_RNA) where: Base-Base interactions energy: -28.939 where: short stacking energy: -21.829 Base-Backbone interact. energy: 0.258 local terms energy: -78.541439 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: 2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -504.469080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.469080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.469080 (E_RNA) where: Base-Base interactions energy: -343.244 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.166 local terms energy: -161.059476 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -43.138 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: 8 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -506.966078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.966078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.966078 (E_RNA) where: Base-Base interactions energy: -358.683 where: short stacking energy: -145.772 Base-Backbone interact. energy: 0.129 local terms energy: -148.412168 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -375.567644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.567644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.567644 (E_RNA) where: Base-Base interactions energy: -251.682 where: short stacking energy: -108.766 Base-Backbone interact. energy: 1.202 local terms energy: -125.088327 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -29.720 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: 6 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -352.931868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.931868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.931868 (E_RNA) where: Base-Base interactions energy: -231.702 where: short stacking energy: -97.731 Base-Backbone interact. energy: -1.590 local terms energy: -119.639793 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -254.258521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.258521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.258521 (E_RNA) where: Base-Base interactions energy: -161.145 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.191 local terms energy: -92.921746 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -168.623189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.623189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.623189 (E_RNA) where: Base-Base interactions energy: -70.443 where: short stacking energy: -57.883 Base-Backbone interact. energy: -0.681 local terms energy: -97.498400 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -8.384 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: 5 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -137.127321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.127321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.127321 (E_RNA) where: Base-Base interactions energy: -44.973 where: short stacking energy: -35.348 Base-Backbone interact. energy: 0.599 local terms energy: -92.753266 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -0.994 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: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -135.054210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.054210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.054210 (E_RNA) where: Base-Base interactions energy: -67.118 where: short stacking energy: -34.313 Base-Backbone interact. energy: -0.546 local terms energy: -68.124501 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -15.173 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: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -526.016265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.016265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.016265 (E_RNA) where: Base-Base interactions energy: -381.111 where: short stacking energy: -144.989 Base-Backbone interact. energy: 1.253 local terms energy: -146.157899 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -500.457059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.457059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.457059 (E_RNA) where: Base-Base interactions energy: -342.388 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.360 local terms energy: -157.709056 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -361.772676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.772676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.772676 (E_RNA) where: Base-Base interactions energy: -239.794 where: short stacking energy: -93.566 Base-Backbone interact. energy: -0.168 local terms energy: -121.811121 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -364.604724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.604724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.604724 (E_RNA) where: Base-Base interactions energy: -248.369 where: short stacking energy: -102.548 Base-Backbone interact. energy: -0.927 local terms energy: -115.308559 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -19.299 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: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -264.105057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.105057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.105057 (E_RNA) where: Base-Base interactions energy: -177.278 where: short stacking energy: -78.058 Base-Backbone interact. energy: -1.132 local terms energy: -85.694845 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -13.801 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: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -132.173110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.173110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.173110 (E_RNA) where: Base-Base interactions energy: -32.531 where: short stacking energy: -26.888 Base-Backbone interact. energy: -0.196 local terms energy: -99.445532 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: 1.520 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: 5 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -136.694165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.694165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.694165 (E_RNA) where: Base-Base interactions energy: -45.016 where: short stacking energy: -37.468 Base-Backbone interact. energy: 0.406 local terms energy: -92.084189 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: 4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -123.264881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.264881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.264881 (E_RNA) where: Base-Base interactions energy: -61.490 where: short stacking energy: -41.340 Base-Backbone interact. energy: -0.576 local terms energy: -61.198741 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -3.205 tors. eta vs tors. theta energy: -5.433 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: 453 Temperature: 0.900000 Total energy: -536.923357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.923357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.923357 (E_RNA) where: Base-Base interactions energy: -370.590 where: short stacking energy: -144.193 Base-Backbone interact. energy: -0.588 local terms energy: -165.745066 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -492.892498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.892498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.892498 (E_RNA) where: Base-Base interactions energy: -336.319 where: short stacking energy: -134.915 Base-Backbone interact. energy: -2.339 local terms energy: -154.519860 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -361.125839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.125839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.125839 (E_RNA) where: Base-Base interactions energy: -245.676 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.723 local terms energy: -114.726984 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -367.984517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.984517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.984517 (E_RNA) where: Base-Base interactions energy: -241.181 where: short stacking energy: -103.165 Base-Backbone interact. energy: -0.655 local terms energy: -126.147977 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -283.244965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.244965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.244965 (E_RNA) where: Base-Base interactions energy: -177.199 where: short stacking energy: -83.706 Base-Backbone interact. energy: -0.719 local terms energy: -105.327738 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -150.204138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.204138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.204138 (E_RNA) where: Base-Base interactions energy: -54.058 where: short stacking energy: -47.392 Base-Backbone interact. energy: -1.745 local terms energy: -94.401115 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: 5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -115.113084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.113084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.113084 (E_RNA) where: Base-Base interactions energy: -33.590 where: short stacking energy: -29.053 Base-Backbone interact. energy: -0.264 local terms energy: -81.259723 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: 3.365 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: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -132.047931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.047931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.047931 (E_RNA) where: Base-Base interactions energy: -45.903 where: short stacking energy: -38.744 Base-Backbone interact. energy: -1.002 local terms energy: -87.794008 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: 4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -525.765503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.765503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.765503 (E_RNA) where: Base-Base interactions energy: -365.624 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.289 local terms energy: -159.851881 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -495.001847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.001847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.001847 (E_RNA) where: Base-Base interactions energy: -345.472 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.440 local terms energy: -149.350341 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -367.989096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.989096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.989096 (E_RNA) where: Base-Base interactions energy: -239.371 where: short stacking energy: -106.004 Base-Backbone interact. energy: -0.937 local terms energy: -127.680753 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -336.248776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.248776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.248776 (E_RNA) where: Base-Base interactions energy: -213.790 where: short stacking energy: -88.829 Base-Backbone interact. energy: -1.227 local terms energy: -121.231720 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -19.513 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: 4 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -283.483845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.483845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.483845 (E_RNA) where: Base-Base interactions energy: -179.012 where: short stacking energy: -83.906 Base-Backbone interact. energy: -0.645 local terms energy: -103.826528 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -15.447 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: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -164.225943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.225943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.225943 (E_RNA) where: Base-Base interactions energy: -70.643 where: short stacking energy: -49.253 Base-Backbone interact. energy: -1.800 local terms energy: -91.782968 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: 5.021 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: 3 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -130.571549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.571549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.571549 (E_RNA) where: Base-Base interactions energy: -36.321 where: short stacking energy: -35.912 Base-Backbone interact. energy: -0.487 local terms energy: -93.762703 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: 4.859 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -143.857844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.857844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.857844 (E_RNA) where: Base-Base interactions energy: -63.276 where: short stacking energy: -44.487 Base-Backbone interact. energy: -0.767 local terms energy: -79.814700 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -2.576 tors. eta vs tors. theta energy: -2.225 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -524.210990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.210990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.210990 (E_RNA) where: Base-Base interactions energy: -370.442 where: short stacking energy: -141.638 Base-Backbone interact. energy: -0.220 local terms energy: -153.549530 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -503.597148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.597148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.597148 (E_RNA) where: Base-Base interactions energy: -347.190 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.493 local terms energy: -155.960473 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -376.622155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.622155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.622155 (E_RNA) where: Base-Base interactions energy: -237.324 where: short stacking energy: -102.512 Base-Backbone interact. energy: -0.250 local terms energy: -139.047319 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -342.713249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.713249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.713249 (E_RNA) where: Base-Base interactions energy: -223.559 where: short stacking energy: -99.481 Base-Backbone interact. energy: -0.816 local terms energy: -118.338279 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -295.476617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.476617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.476617 (E_RNA) where: Base-Base interactions energy: -177.681 where: short stacking energy: -84.773 Base-Backbone interact. energy: -0.294 local terms energy: -117.501153 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -20.765 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: 3 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -154.554241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.554241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.554241 (E_RNA) where: Base-Base interactions energy: -56.266 where: short stacking energy: -53.953 Base-Backbone interact. energy: 3.023 local terms energy: -101.608065 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -124.190737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.190737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.190737 (E_RNA) where: Base-Base interactions energy: -43.408 where: short stacking energy: -38.231 Base-Backbone interact. energy: -1.230 local terms energy: -80.403969 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: 9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -151.988792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.988792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.988792 (E_RNA) where: Base-Base interactions energy: -62.031 where: short stacking energy: -60.881 Base-Backbone interact. energy: -0.520 local terms energy: -90.406576 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -521.893904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.893904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.893904 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -143.165 Base-Backbone interact. energy: 0.657 local terms energy: -159.397359 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -507.395466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.395466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.395466 (E_RNA) where: Base-Base interactions energy: -364.074 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.369 local terms energy: -145.001673 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -361.281675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.281675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.281675 (E_RNA) where: Base-Base interactions energy: -226.843 where: short stacking energy: -110.346 Base-Backbone interact. energy: 0.773 local terms energy: -135.211713 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -339.702353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.702353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.702353 (E_RNA) where: Base-Base interactions energy: -211.935 where: short stacking energy: -94.751 Base-Backbone interact. energy: -0.558 local terms energy: -127.209344 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -284.108301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.108301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.108301 (E_RNA) where: Base-Base interactions energy: -175.469 where: short stacking energy: -70.315 Base-Backbone interact. energy: -0.547 local terms energy: -108.732672 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -14.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -154.491971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.491971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.491971 (E_RNA) where: Base-Base interactions energy: -52.601 where: short stacking energy: -52.601 Base-Backbone interact. energy: -0.209 local terms energy: -102.247659 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -133.692742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.692742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.692742 (E_RNA) where: Base-Base interactions energy: -53.080 where: short stacking energy: -37.584 Base-Backbone interact. energy: -1.097 local terms energy: -79.515448 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: 6.395 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: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -126.567775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.567775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.567775 (E_RNA) where: Base-Base interactions energy: -43.307 where: short stacking energy: -34.220 Base-Backbone interact. energy: -0.607 local terms energy: -82.654141 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -2.273 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: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -521.667313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.667313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.667313 (E_RNA) where: Base-Base interactions energy: -374.999 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.237 local terms energy: -147.344611 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -502.801700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.801700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.801700 (E_RNA) where: Base-Base interactions energy: -356.170 where: short stacking energy: -139.927 Base-Backbone interact. energy: -0.206 local terms energy: -146.755162 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -353.233841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.233841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.233841 (E_RNA) where: Base-Base interactions energy: -225.474 where: short stacking energy: -105.651 Base-Backbone interact. energy: 2.431 local terms energy: -130.745290 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -294.472813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.472813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.472813 (E_RNA) where: Base-Base interactions energy: -175.805 where: short stacking energy: -84.358 Base-Backbone interact. energy: -0.301 local terms energy: -118.850286 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -288.258866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.258866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.258866 (E_RNA) where: Base-Base interactions energy: -175.526 where: short stacking energy: -73.110 Base-Backbone interact. energy: -0.373 local terms energy: -112.360342 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -17.525 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: 2 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -138.611406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.611406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.611406 (E_RNA) where: Base-Base interactions energy: -68.345 where: short stacking energy: -43.980 Base-Backbone interact. energy: 3.707 local terms energy: -73.973540 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -14.770 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: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -125.807305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.807305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.807305 (E_RNA) where: Base-Base interactions energy: -37.710 where: short stacking energy: -32.923 Base-Backbone interact. energy: 2.101 local terms energy: -90.198425 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -14.210 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: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -125.025892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.025892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.025892 (E_RNA) where: Base-Base interactions energy: -38.323 where: short stacking energy: -26.570 Base-Backbone interact. energy: -0.374 local terms energy: -86.329046 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -496.506625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.506625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506625 (E_RNA) where: Base-Base interactions energy: -349.966 where: short stacking energy: -130.353 Base-Backbone interact. energy: -0.783 local terms energy: -145.758062 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -500.499264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.499264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.499264 (E_RNA) where: Base-Base interactions energy: -355.773 where: short stacking energy: -130.492 Base-Backbone interact. energy: 0.609 local terms energy: -145.870735 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -358.391047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.391047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.391047 (E_RNA) where: Base-Base interactions energy: -229.064 where: short stacking energy: -94.618 Base-Backbone interact. energy: 0.601 local terms energy: -129.927838 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -320.418009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.418009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.418009 (E_RNA) where: Base-Base interactions energy: -200.480 where: short stacking energy: -100.499 Base-Backbone interact. energy: -0.779 local terms energy: -120.847106 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -18.454 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: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -280.486861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.486861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.486861 (E_RNA) where: Base-Base interactions energy: -167.263 where: short stacking energy: -70.863 Base-Backbone interact. energy: -1.091 local terms energy: -112.132795 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -15.796 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: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -125.222091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.222091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.222091 (E_RNA) where: Base-Base interactions energy: -37.677 where: short stacking energy: -30.610 Base-Backbone interact. energy: 0.212 local terms energy: -87.757008 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: 4.587 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: 5 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -125.934804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.934804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.934804 (E_RNA) where: Base-Base interactions energy: -38.825 where: short stacking energy: -35.478 Base-Backbone interact. energy: 5.250 local terms energy: -92.359537 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -108.240647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.240647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.240647 (E_RNA) where: Base-Base interactions energy: -29.634 where: short stacking energy: -30.134 Base-Backbone interact. energy: -0.426 local terms energy: -78.181011 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: 11.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -504.810288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.810288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.810288 (E_RNA) where: Base-Base interactions energy: -346.549 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.820 local terms energy: -157.441318 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -41.065 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: 8 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -497.099886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.099886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.099886 (E_RNA) where: Base-Base interactions energy: -352.563 where: short stacking energy: -125.534 Base-Backbone interact. energy: -0.393 local terms energy: -144.143641 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -345.131740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.131740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.131740 (E_RNA) where: Base-Base interactions energy: -224.205 where: short stacking energy: -95.883 Base-Backbone interact. energy: 1.730 local terms energy: -122.656812 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -303.550620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.550620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.550620 (E_RNA) where: Base-Base interactions energy: -182.379 where: short stacking energy: -81.669 Base-Backbone interact. energy: -1.042 local terms energy: -120.129982 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -287.628918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.628918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.628918 (E_RNA) where: Base-Base interactions energy: -154.959 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.694 local terms energy: -131.976358 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -158.192494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.192494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.192494 (E_RNA) where: Base-Base interactions energy: -67.003 where: short stacking energy: -41.507 Base-Backbone interact. energy: 1.046 local terms energy: -92.235104 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -126.921365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.921365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.921365 (E_RNA) where: Base-Base interactions energy: -49.906 where: short stacking energy: -37.093 Base-Backbone interact. energy: -0.762 local terms energy: -76.705257 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -9.075 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: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -119.547168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.547168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.547168 (E_RNA) where: Base-Base interactions energy: -33.372 where: short stacking energy: -29.020 Base-Backbone interact. energy: -1.243 local terms energy: -84.995770 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: 7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -505.600344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.600344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.600344 (E_RNA) where: Base-Base interactions energy: -348.876 where: short stacking energy: -140.638 Base-Backbone interact. energy: 0.025 local terms energy: -156.749537 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -43.037 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: 7 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -487.589279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.589279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.589279 (E_RNA) where: Base-Base interactions energy: -348.010 where: short stacking energy: -132.440 Base-Backbone interact. energy: -0.543 local terms energy: -139.036270 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -354.742678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.742678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.742678 (E_RNA) where: Base-Base interactions energy: -228.541 where: short stacking energy: -104.172 Base-Backbone interact. energy: -1.451 local terms energy: -124.750689 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -289.678875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.678875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.678875 (E_RNA) where: Base-Base interactions energy: -169.096 where: short stacking energy: -80.908 Base-Backbone interact. energy: -1.347 local terms energy: -120.348008 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -308.755555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.755555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.755555 (E_RNA) where: Base-Base interactions energy: -183.557 where: short stacking energy: -97.936 Base-Backbone interact. energy: -0.949 local terms energy: -124.249699 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -139.881629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.881629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.881629 (E_RNA) where: Base-Base interactions energy: -50.704 where: short stacking energy: -40.470 Base-Backbone interact. energy: -0.545 local terms energy: -88.631891 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -1.493 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: 460 Temperature: 1.285714 Total energy: -142.283072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.283072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.283072 (E_RNA) where: Base-Base interactions energy: -49.912 where: short stacking energy: -49.243 Base-Backbone interact. energy: -0.069 local terms energy: -92.301781 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -114.931827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.931827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.931827 (E_RNA) where: Base-Base interactions energy: -45.270 where: short stacking energy: -27.687 Base-Backbone interact. energy: -0.400 local terms energy: -69.261521 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: 7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -519.116455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.116455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.116455 (E_RNA) where: Base-Base interactions energy: -367.299 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.449 local terms energy: -151.600472 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -504.777795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.777795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.777795 (E_RNA) where: Base-Base interactions energy: -347.919 where: short stacking energy: -135.716 Base-Backbone interact. energy: -0.538 local terms energy: -156.320115 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -379.468015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.468015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.468015 (E_RNA) where: Base-Base interactions energy: -254.438 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.324 local terms energy: -124.706065 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -290.486977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.486977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.486977 (E_RNA) where: Base-Base interactions energy: -174.013 where: short stacking energy: -81.171 Base-Backbone interact. energy: -0.368 local terms energy: -116.105734 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -10.464 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: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -304.417454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.417454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.417454 (E_RNA) where: Base-Base interactions energy: -193.342 where: short stacking energy: -85.647 Base-Backbone interact. energy: -0.976 local terms energy: -110.925191 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -138.842265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.842265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.842265 (E_RNA) where: Base-Base interactions energy: -65.458 where: short stacking energy: -42.225 Base-Backbone interact. energy: 0.167 local terms energy: -73.825414 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: 6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -125.236077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.236077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.236077 (E_RNA) where: Base-Base interactions energy: -44.412 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.748 local terms energy: -80.075800 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: 8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -127.924669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.924669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.924669 (E_RNA) where: Base-Base interactions energy: -53.150 where: short stacking energy: -39.560 Base-Backbone interact. energy: -0.236 local terms energy: -75.501884 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -10.902 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: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -513.096412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.096412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.096412 (E_RNA) where: Base-Base interactions energy: -360.943 where: short stacking energy: -143.326 Base-Backbone interact. energy: 2.718 local terms energy: -154.871553 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -493.642567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.642567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.642567 (E_RNA) where: Base-Base interactions energy: -359.399 where: short stacking energy: -139.326 Base-Backbone interact. energy: 0.221 local terms energy: -135.055975 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -398.561469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.561469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.561469 (E_RNA) where: Base-Base interactions energy: -278.031 where: short stacking energy: -122.523 Base-Backbone interact. energy: 0.533 local terms energy: -121.063058 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -308.024000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.024000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.024000 (E_RNA) where: Base-Base interactions energy: -200.767 where: short stacking energy: -84.081 Base-Backbone interact. energy: -1.063 local terms energy: -106.194633 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -313.117412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.117412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.117412 (E_RNA) where: Base-Base interactions energy: -194.367 where: short stacking energy: -85.975 Base-Backbone interact. energy: -1.362 local terms energy: -117.387618 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -20.939 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: 5 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -144.315168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.315168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.315168 (E_RNA) where: Base-Base interactions energy: -57.840 where: short stacking energy: -43.732 Base-Backbone interact. energy: -0.435 local terms energy: -86.040072 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -15.815 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -110.322300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.322300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.322300 (E_RNA) where: Base-Base interactions energy: -30.168 where: short stacking energy: -14.235 Base-Backbone interact. energy: -1.069 local terms energy: -79.085542 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: 17.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -114.009753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.009753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.009753 (E_RNA) where: Base-Base interactions energy: -35.692 where: short stacking energy: -28.001 Base-Backbone interact. energy: 2.581 local terms energy: -82.456728 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: 1.974 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: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -513.897724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.897724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.897724 (E_RNA) where: Base-Base interactions energy: -353.844 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.781 local terms energy: -159.272393 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -495.011252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.011252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.011252 (E_RNA) where: Base-Base interactions energy: -341.463 where: short stacking energy: -119.408 Base-Backbone interact. energy: -1.029 local terms energy: -152.519942 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -405.382117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.382117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.382117 (E_RNA) where: Base-Base interactions energy: -271.870 where: short stacking energy: -116.163 Base-Backbone interact. energy: 1.740 local terms energy: -135.252292 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -298.420658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.420658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.420658 (E_RNA) where: Base-Base interactions energy: -190.615 where: short stacking energy: -82.795 Base-Backbone interact. energy: -1.351 local terms energy: -106.454208 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -327.454118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.454118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.454118 (E_RNA) where: Base-Base interactions energy: -204.624 where: short stacking energy: -88.687 Base-Backbone interact. energy: -0.616 local terms energy: -122.213994 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -23.639 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: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -136.512503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.512503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.512503 (E_RNA) where: Base-Base interactions energy: -42.348 where: short stacking energy: -39.495 Base-Backbone interact. energy: -0.437 local terms energy: -93.727569 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -133.114088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.114088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.114088 (E_RNA) where: Base-Base interactions energy: -49.863 where: short stacking energy: -34.053 Base-Backbone interact. energy: 0.566 local terms energy: -83.817627 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: 3.426 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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -118.969551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.969551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.969551 (E_RNA) where: Base-Base interactions energy: -24.895 where: short stacking energy: -19.661 Base-Backbone interact. energy: 0.966 local terms energy: -95.040504 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -501.062815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.062815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.062815 (E_RNA) where: Base-Base interactions energy: -347.633 where: short stacking energy: -126.164 Base-Backbone interact. energy: -1.388 local terms energy: -152.041541 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -498.699217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.699217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.699217 (E_RNA) where: Base-Base interactions energy: -359.108 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.506 local terms energy: -139.085488 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -37.364 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: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -404.691912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.691912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.691912 (E_RNA) where: Base-Base interactions energy: -259.634 where: short stacking energy: -114.647 Base-Backbone interact. energy: -0.783 local terms energy: -144.275277 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -21.457 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: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -296.819329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.819329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.819329 (E_RNA) where: Base-Base interactions energy: -182.147 where: short stacking energy: -83.377 Base-Backbone interact. energy: 2.573 local terms energy: -117.244731 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -316.547395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.547395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.547395 (E_RNA) where: Base-Base interactions energy: -197.214 where: short stacking energy: -78.468 Base-Backbone interact. energy: 0.885 local terms energy: -120.291883 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -167.287712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.287712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.287712 (E_RNA) where: Base-Base interactions energy: -68.453 where: short stacking energy: -59.098 Base-Backbone interact. energy: -0.401 local terms energy: -98.433497 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -102.543607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.543607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.543607 (E_RNA) where: Base-Base interactions energy: -29.517 where: short stacking energy: -24.458 Base-Backbone interact. energy: -1.142 local terms energy: -71.884699 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: 4.529 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: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -129.029799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.029799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.029799 (E_RNA) where: Base-Base interactions energy: -48.741 where: short stacking energy: -30.989 Base-Backbone interact. energy: -0.917 local terms energy: -80.352111 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: 2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -516.222829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.222829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.222829 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.482 local terms energy: -139.397451 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -500.314467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.314467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.314467 (E_RNA) where: Base-Base interactions energy: -357.934 where: short stacking energy: -126.913 Base-Backbone interact. energy: -0.388 local terms energy: -141.992342 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -386.148457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.148457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.148457 (E_RNA) where: Base-Base interactions energy: -259.523 where: short stacking energy: -111.816 Base-Backbone interact. energy: -1.007 local terms energy: -125.618587 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.003 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -306.817607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.817607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.817607 (E_RNA) where: Base-Base interactions energy: -193.432 where: short stacking energy: -90.899 Base-Backbone interact. energy: -0.864 local terms energy: -112.522135 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -297.653117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.653117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.653117 (E_RNA) where: Base-Base interactions energy: -186.351 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.378 local terms energy: -112.188261 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -165.745029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.745029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.745029 (E_RNA) where: Base-Base interactions energy: -60.453 where: short stacking energy: -50.725 Base-Backbone interact. energy: 0.113 local terms energy: -105.404240 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -4.246 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: 3 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -117.112915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.112915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.112915 (E_RNA) where: Base-Base interactions energy: -34.782 where: short stacking energy: -30.520 Base-Backbone interact. energy: -0.482 local terms energy: -81.849535 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: 4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -123.731776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.731776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.731776 (E_RNA) where: Base-Base interactions energy: -43.548 where: short stacking energy: -41.127 Base-Backbone interact. energy: -0.884 local terms energy: -79.300022 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: 6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -503.750725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.750725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.750725 (E_RNA) where: Base-Base interactions energy: -353.618 where: short stacking energy: -139.892 Base-Backbone interact. energy: -0.785 local terms energy: -149.347675 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -494.397879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.397879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.397879 (E_RNA) where: Base-Base interactions energy: -352.732 where: short stacking energy: -130.537 Base-Backbone interact. energy: -0.027 local terms energy: -141.638757 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -39.055 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: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -382.724151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.724151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.724151 (E_RNA) where: Base-Base interactions energy: -253.018 where: short stacking energy: -96.529 Base-Backbone interact. energy: -1.314 local terms energy: -128.392631 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -293.094831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.094831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.094831 (E_RNA) where: Base-Base interactions energy: -185.012 where: short stacking energy: -77.763 Base-Backbone interact. energy: -0.042 local terms energy: -108.040812 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -15.884 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: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -278.643033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.643033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.643033 (E_RNA) where: Base-Base interactions energy: -168.414 where: short stacking energy: -75.723 Base-Backbone interact. energy: 0.158 local terms energy: -110.873584 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -134.271886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.271886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.271886 (E_RNA) where: Base-Base interactions energy: -60.425 where: short stacking energy: -51.577 Base-Backbone interact. energy: 0.471 local terms energy: -74.318273 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: 5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -127.974717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.974717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.974717 (E_RNA) where: Base-Base interactions energy: -42.795 where: short stacking energy: -35.778 Base-Backbone interact. energy: -0.315 local terms energy: -84.864106 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: 0.993 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: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -126.973725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.973725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.973725 (E_RNA) where: Base-Base interactions energy: -40.464 where: short stacking energy: -38.728 Base-Backbone interact. energy: -0.152 local terms energy: -86.874210 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: 0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -512.270471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.270471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.270471 (E_RNA) where: Base-Base interactions energy: -359.264 where: short stacking energy: -141.986 Base-Backbone interact. energy: -0.180 local terms energy: -153.494072 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -506.095102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.095102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.095102 (E_RNA) where: Base-Base interactions energy: -353.599 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.205 local terms energy: -152.290518 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -41.833 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: 1 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -386.244999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.244999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.244999 (E_RNA) where: Base-Base interactions energy: -259.486 where: short stacking energy: -115.129 Base-Backbone interact. energy: 0.472 local terms energy: -127.231540 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -288.067482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.067482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.067482 (E_RNA) where: Base-Base interactions energy: -189.444 where: short stacking energy: -89.520 Base-Backbone interact. energy: -1.830 local terms energy: -96.864307 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -279.192391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.192391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.192391 (E_RNA) where: Base-Base interactions energy: -171.967 where: short stacking energy: -77.372 Base-Backbone interact. energy: -1.073 local terms energy: -106.153105 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -121.652015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.652015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.652015 (E_RNA) where: Base-Base interactions energy: -39.208 where: short stacking energy: -29.257 Base-Backbone interact. energy: 1.182 local terms energy: -83.626163 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: 1.180 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: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -125.509546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.509546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.509546 (E_RNA) where: Base-Base interactions energy: -38.520 where: short stacking energy: -25.765 Base-Backbone interact. energy: -0.022 local terms energy: -86.967713 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: 8.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -130.744437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.744437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.744437 (E_RNA) where: Base-Base interactions energy: -42.937 where: short stacking energy: -42.937 Base-Backbone interact. energy: 0.005 local terms energy: -87.812248 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -510.104025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.104025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.104025 (E_RNA) where: Base-Base interactions energy: -355.605 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.295 local terms energy: -154.203848 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -491.811383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.811383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.811383 (E_RNA) where: Base-Base interactions energy: -338.646 where: short stacking energy: -125.017 Base-Backbone interact. energy: -0.014 local terms energy: -153.151884 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -378.145855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.145855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.145855 (E_RNA) where: Base-Base interactions energy: -251.095 where: short stacking energy: -119.880 Base-Backbone interact. energy: -1.237 local terms energy: -125.813634 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -23.593 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: 6 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -295.058712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.058712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.058712 (E_RNA) where: Base-Base interactions energy: -179.127 where: short stacking energy: -73.505 Base-Backbone interact. energy: -0.323 local terms energy: -116.567456 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -19.455 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: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -262.228253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.228253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.228253 (E_RNA) where: Base-Base interactions energy: -164.054 where: short stacking energy: -70.288 Base-Backbone interact. energy: -0.278 local terms energy: -97.896306 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -10.375 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -141.508458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.508458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.508458 (E_RNA) where: Base-Base interactions energy: -45.663 where: short stacking energy: -41.593 Base-Backbone interact. energy: -0.375 local terms energy: -95.469792 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -16.913 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: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -132.862963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.862963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.862963 (E_RNA) where: Base-Base interactions energy: -53.803 where: short stacking energy: -38.126 Base-Backbone interact. energy: 1.360 local terms energy: -80.419654 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -123.768887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.768887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.768887 (E_RNA) where: Base-Base interactions energy: -45.802 where: short stacking energy: -36.141 Base-Backbone interact. energy: -0.461 local terms energy: -77.506172 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -3.113 tors. eta vs tors. theta energy: 9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -502.136884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.136884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.136884 (E_RNA) where: Base-Base interactions energy: -349.619 where: short stacking energy: -135.695 Base-Backbone interact. energy: 0.444 local terms energy: -153.244109 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -494.171589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.171589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.171589 (E_RNA) where: Base-Base interactions energy: -350.686 where: short stacking energy: -127.367 Base-Backbone interact. energy: -0.261 local terms energy: -143.224642 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -403.117917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.117917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.117917 (E_RNA) where: Base-Base interactions energy: -269.597 where: short stacking energy: -113.666 Base-Backbone interact. energy: -1.007 local terms energy: -132.514466 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -280.970178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.970178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.970178 (E_RNA) where: Base-Base interactions energy: -177.221 where: short stacking energy: -81.468 Base-Backbone interact. energy: -0.408 local terms energy: -103.340806 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -269.663607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.663607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.663607 (E_RNA) where: Base-Base interactions energy: -157.949 where: short stacking energy: -73.632 Base-Backbone interact. energy: -0.879 local terms energy: -110.835337 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -130.162135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.162135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.162135 (E_RNA) where: Base-Base interactions energy: -44.367 where: short stacking energy: -34.148 Base-Backbone interact. energy: -1.452 local terms energy: -84.343312 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -129.407650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.407650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.407650 (E_RNA) where: Base-Base interactions energy: -46.239 where: short stacking energy: -40.374 Base-Backbone interact. energy: -0.227 local terms energy: -82.941028 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -1.994 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -95.452446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.452446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.452446 (E_RNA) where: Base-Base interactions energy: -26.210 where: short stacking energy: -18.796 Base-Backbone interact. energy: 0.982 local terms energy: -70.224910 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: 15.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -513.818794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.818794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.818794 (E_RNA) where: Base-Base interactions energy: -362.774 where: short stacking energy: -140.292 Base-Backbone interact. energy: -0.118 local terms energy: -152.056521 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -496.347515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.347515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.347515 (E_RNA) where: Base-Base interactions energy: -338.927 where: short stacking energy: -134.336 Base-Backbone interact. energy: -0.267 local terms energy: -157.153385 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -381.167376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.167376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.167376 (E_RNA) where: Base-Base interactions energy: -248.505 where: short stacking energy: -102.732 Base-Backbone interact. energy: -1.696 local terms energy: -130.966436 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -287.453460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.453460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.453460 (E_RNA) where: Base-Base interactions energy: -182.715 where: short stacking energy: -83.336 Base-Backbone interact. energy: -0.000 local terms energy: -105.018944 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -240.112892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.112892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.112892 (E_RNA) where: Base-Base interactions energy: -155.338 where: short stacking energy: -61.297 Base-Backbone interact. energy: -1.292 local terms energy: -83.482972 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -5.497 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: 5 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -134.794300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.794300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.794300 (E_RNA) where: Base-Base interactions energy: -48.216 where: short stacking energy: -38.438 Base-Backbone interact. energy: 0.040 local terms energy: -86.617932 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: 8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -133.902014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.902014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.902014 (E_RNA) where: Base-Base interactions energy: -48.549 where: short stacking energy: -37.157 Base-Backbone interact. energy: -0.741 local terms energy: -84.824423 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: 0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -128.294586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.294586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.294586 (E_RNA) where: Base-Base interactions energy: -49.678 where: short stacking energy: -34.568 Base-Backbone interact. energy: -1.607 local terms energy: -77.009412 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: 9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -506.588110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.588110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.588110 (E_RNA) where: Base-Base interactions energy: -356.857 where: short stacking energy: -129.904 Base-Backbone interact. energy: -1.339 local terms energy: -148.484161 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -492.029534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.029534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.029534 (E_RNA) where: Base-Base interactions energy: -343.221 where: short stacking energy: -135.242 Base-Backbone interact. energy: 1.589 local terms energy: -150.397379 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -364.979942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.979942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.979942 (E_RNA) where: Base-Base interactions energy: -235.608 where: short stacking energy: -112.947 Base-Backbone interact. energy: -0.473 local terms energy: -129.187535 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -285.142743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.142743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.142743 (E_RNA) where: Base-Base interactions energy: -163.381 where: short stacking energy: -62.413 Base-Backbone interact. energy: -1.631 local terms energy: -120.523902 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -263.367830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.367830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.367830 (E_RNA) where: Base-Base interactions energy: -161.164 where: short stacking energy: -65.666 Base-Backbone interact. energy: -0.309 local terms energy: -101.894429 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -157.805530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.805530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.805530 (E_RNA) where: Base-Base interactions energy: -62.699 where: short stacking energy: -40.077 Base-Backbone interact. energy: -0.359 local terms energy: -94.748211 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -6.404 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: 471 Temperature: 1.285714 Total energy: -114.085461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.085461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.085461 (E_RNA) where: Base-Base interactions energy: -41.248 where: short stacking energy: -41.248 Base-Backbone interact. energy: -0.481 local terms energy: -72.356788 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: 8.009 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: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -106.469021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.469021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.469021 (E_RNA) where: Base-Base interactions energy: -38.694 where: short stacking energy: -17.104 Base-Backbone interact. energy: -1.078 local terms energy: -66.696796 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: 9.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -514.398912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.398912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.398912 (E_RNA) where: Base-Base interactions energy: -374.485 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.266 local terms energy: -140.149181 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -485.667379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.667379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.667379 (E_RNA) where: Base-Base interactions energy: -336.109 where: short stacking energy: -132.364 Base-Backbone interact. energy: 0.398 local terms energy: -149.956562 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -372.774553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.774553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.774553 (E_RNA) where: Base-Base interactions energy: -252.782 where: short stacking energy: -103.475 Base-Backbone interact. energy: -1.440 local terms energy: -118.552051 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -295.690188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.690188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.690188 (E_RNA) where: Base-Base interactions energy: -192.490 where: short stacking energy: -63.683 Base-Backbone interact. energy: -1.161 local terms energy: -102.038356 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -11.157 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -261.294859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.294859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.294859 (E_RNA) where: Base-Base interactions energy: -158.254 where: short stacking energy: -72.328 Base-Backbone interact. energy: -1.171 local terms energy: -101.870227 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -15.609 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: 5 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -161.689753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.689753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.689753 (E_RNA) where: Base-Base interactions energy: -59.109 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.617 local terms energy: -102.130034 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -134.223473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.223473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.223473 (E_RNA) where: Base-Base interactions energy: -49.369 where: short stacking energy: -34.503 Base-Backbone interact. energy: -1.003 local terms energy: -83.850955 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: 8.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -117.542838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.542838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.542838 (E_RNA) where: Base-Base interactions energy: -44.073 where: short stacking energy: -36.209 Base-Backbone interact. energy: -0.239 local terms energy: -73.230534 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: 9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -508.418768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.418768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.418768 (E_RNA) where: Base-Base interactions energy: -354.411 where: short stacking energy: -135.286 Base-Backbone interact. energy: 1.010 local terms energy: -155.017593 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -475.677920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.677920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.677920 (E_RNA) where: Base-Base interactions energy: -343.660 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.958 local terms energy: -131.059262 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -375.539633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.539633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.539633 (E_RNA) where: Base-Base interactions energy: -246.434 where: short stacking energy: -110.026 Base-Backbone interact. energy: -1.696 local terms energy: -127.409285 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -295.238033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.238033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.238033 (E_RNA) where: Base-Base interactions energy: -196.330 where: short stacking energy: -70.539 Base-Backbone interact. energy: 0.495 local terms energy: -99.402323 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -5.299 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: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -251.906547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.906547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.906547 (E_RNA) where: Base-Base interactions energy: -148.740 where: short stacking energy: -62.975 Base-Backbone interact. energy: -0.405 local terms energy: -102.761754 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -10.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -148.032263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.032263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.032263 (E_RNA) where: Base-Base interactions energy: -64.862 where: short stacking energy: -50.664 Base-Backbone interact. energy: -0.955 local terms energy: -82.214895 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -17.431 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: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -141.189137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.189137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.189137 (E_RNA) where: Base-Base interactions energy: -40.978 where: short stacking energy: -40.978 Base-Backbone interact. energy: -0.102 local terms energy: -101.227848 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -107.855008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.855008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.855008 (E_RNA) where: Base-Base interactions energy: -28.228 where: short stacking energy: -26.214 Base-Backbone interact. energy: -0.300 local terms energy: -79.814139 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -15.607 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: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -486.130283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.130283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.130283 (E_RNA) where: Base-Base interactions energy: -338.190 where: short stacking energy: -130.884 Base-Backbone interact. energy: -0.355 local terms energy: -147.584859 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -510.708270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.708270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.708270 (E_RNA) where: Base-Base interactions energy: -358.344 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.524 local terms energy: -151.840383 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -382.051842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.051842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.051842 (E_RNA) where: Base-Base interactions energy: -258.429 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.512 local terms energy: -123.111312 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -281.527674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.527674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.527674 (E_RNA) where: Base-Base interactions energy: -161.050 where: short stacking energy: -59.588 Base-Backbone interact. energy: -0.264 local terms energy: -120.213919 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -290.258781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.258781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.258781 (E_RNA) where: Base-Base interactions energy: -170.802 where: short stacking energy: -80.928 Base-Backbone interact. energy: 0.701 local terms energy: -120.333685 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -160.276702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.276702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.276702 (E_RNA) where: Base-Base interactions energy: -77.597 where: short stacking energy: -46.054 Base-Backbone interact. energy: 1.117 local terms energy: -83.796606 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: 0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -145.346658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.346658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.346658 (E_RNA) where: Base-Base interactions energy: -46.000 where: short stacking energy: -43.466 Base-Backbone interact. energy: -1.120 local terms energy: -98.227088 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -127.395510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.395510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.395510 (E_RNA) where: Base-Base interactions energy: -35.567 where: short stacking energy: -30.751 Base-Backbone interact. energy: -1.133 local terms energy: -92.845209 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: 8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -496.777088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.777088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.777088 (E_RNA) where: Base-Base interactions energy: -356.210 where: short stacking energy: -145.653 Base-Backbone interact. energy: 1.781 local terms energy: -142.348219 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -41.166 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: 8 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -513.991605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.991605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.991605 (E_RNA) where: Base-Base interactions energy: -365.747 where: short stacking energy: -138.392 Base-Backbone interact. energy: 0.119 local terms energy: -148.364442 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -40.549 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: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -403.357242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.357242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.357242 (E_RNA) where: Base-Base interactions energy: -263.773 where: short stacking energy: -117.915 Base-Backbone interact. energy: 2.086 local terms energy: -141.670175 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -289.651659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.651659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.651659 (E_RNA) where: Base-Base interactions energy: -170.913 where: short stacking energy: -84.972 Base-Backbone interact. energy: -0.130 local terms energy: -118.609127 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -22.162 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: 6 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -267.382922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.382922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.382922 (E_RNA) where: Base-Base interactions energy: -152.804 where: short stacking energy: -53.914 Base-Backbone interact. energy: -3.088 local terms energy: -111.490611 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -2.347 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: 2 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -161.382351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.382351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.382351 (E_RNA) where: Base-Base interactions energy: -69.397 where: short stacking energy: -41.052 Base-Backbone interact. energy: -1.520 local terms energy: -90.465463 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -127.011811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.011811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.011811 (E_RNA) where: Base-Base interactions energy: -38.153 where: short stacking energy: -37.619 Base-Backbone interact. energy: 1.721 local terms energy: -90.900949 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: 3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -121.304477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.304477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.304477 (E_RNA) where: Base-Base interactions energy: -39.952 where: short stacking energy: -33.872 Base-Backbone interact. energy: -0.086 local terms energy: -81.266788 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: 0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -499.210049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.210049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.210049 (E_RNA) where: Base-Base interactions energy: -362.711 where: short stacking energy: -130.618 Base-Backbone interact. energy: -0.847 local terms energy: -135.651842 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -486.704904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.704904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.704904 (E_RNA) where: Base-Base interactions energy: -345.550 where: short stacking energy: -139.168 Base-Backbone interact. energy: 0.180 local terms energy: -141.335485 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -404.107490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.107490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.107490 (E_RNA) where: Base-Base interactions energy: -266.915 where: short stacking energy: -122.356 Base-Backbone interact. energy: 0.661 local terms energy: -137.853738 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -262.846598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.846598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.846598 (E_RNA) where: Base-Base interactions energy: -156.638 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.837 local terms energy: -106.263009 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -255.487333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.487333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.487333 (E_RNA) where: Base-Base interactions energy: -140.957 where: short stacking energy: -61.350 Base-Backbone interact. energy: -1.709 local terms energy: -114.405886 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -132.899977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.899977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.899977 (E_RNA) where: Base-Base interactions energy: -42.569 where: short stacking energy: -30.441 Base-Backbone interact. energy: -0.603 local terms energy: -89.728399 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: 1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -121.990210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.990210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.990210 (E_RNA) where: Base-Base interactions energy: -35.223 where: short stacking energy: -34.634 Base-Backbone interact. energy: -1.054 local terms energy: -85.713220 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: 9.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -128.915666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.915666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.915666 (E_RNA) where: Base-Base interactions energy: -49.566 where: short stacking energy: -37.690 Base-Backbone interact. energy: 0.040 local terms energy: -79.389159 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: 0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -486.167227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.167227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.167227 (E_RNA) where: Base-Base interactions energy: -340.148 where: short stacking energy: -141.233 Base-Backbone interact. energy: 0.188 local terms energy: -146.206747 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -38.012 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: 7 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -484.368227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.368227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.368227 (E_RNA) where: Base-Base interactions energy: -338.780 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.637 local terms energy: -144.951430 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -411.702606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.702606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.702606 (E_RNA) where: Base-Base interactions energy: -276.199 where: short stacking energy: -131.276 Base-Backbone interact. energy: -0.581 local terms energy: -134.922728 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -33.263 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: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -261.071155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.071155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.071155 (E_RNA) where: Base-Base interactions energy: -143.537 where: short stacking energy: -72.478 Base-Backbone interact. energy: -0.302 local terms energy: -117.232170 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -243.855455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.855455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.855455 (E_RNA) where: Base-Base interactions energy: -154.536 where: short stacking energy: -72.874 Base-Backbone interact. energy: 0.186 local terms energy: -89.790656 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -126.348805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.348805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.348805 (E_RNA) where: Base-Base interactions energy: -50.303 where: short stacking energy: -50.303 Base-Backbone interact. energy: 0.551 local terms energy: -76.596548 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: 9.366 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: 477 Temperature: 1.285714 Total energy: -128.014356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.014356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.014356 (E_RNA) where: Base-Base interactions energy: -49.492 where: short stacking energy: -26.647 Base-Backbone interact. energy: -0.025 local terms energy: -78.497062 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: 4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -128.693243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.693243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.693243 (E_RNA) where: Base-Base interactions energy: -48.074 where: short stacking energy: -37.317 Base-Backbone interact. energy: -3.144 local terms energy: -77.475409 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: 2.138 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: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -491.936137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.936137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.936137 (E_RNA) where: Base-Base interactions energy: -337.456 where: short stacking energy: -125.199 Base-Backbone interact. energy: -1.157 local terms energy: -153.322819 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -36.422 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: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -474.291482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.291482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.291482 (E_RNA) where: Base-Base interactions energy: -333.827 where: short stacking energy: -131.461 Base-Backbone interact. energy: -1.487 local terms energy: -138.977980 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -40.659 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: 1 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -394.700218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.700218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.700218 (E_RNA) where: Base-Base interactions energy: -250.362 where: short stacking energy: -107.325 Base-Backbone interact. energy: -0.546 local terms energy: -143.792769 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -291.031121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.031121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.031121 (E_RNA) where: Base-Base interactions energy: -176.329 where: short stacking energy: -87.454 Base-Backbone interact. energy: -0.333 local terms energy: -114.369346 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -247.937204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.937204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.937204 (E_RNA) where: Base-Base interactions energy: -134.385 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.975 local terms energy: -112.577462 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -12.161 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: 478 Temperature: 1.221429 Total energy: -138.718246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.718246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.718246 (E_RNA) where: Base-Base interactions energy: -41.307 where: short stacking energy: -35.615 Base-Backbone interact. energy: -0.115 local terms energy: -97.295896 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -131.304752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.304752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.304752 (E_RNA) where: Base-Base interactions energy: -54.120 where: short stacking energy: -28.913 Base-Backbone interact. energy: -0.614 local terms energy: -76.570116 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: 2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -116.961843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.961843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.961843 (E_RNA) where: Base-Base interactions energy: -45.085 where: short stacking energy: -37.910 Base-Backbone interact. energy: -0.475 local terms energy: -71.402705 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: 6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -500.719729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.719729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.719729 (E_RNA) where: Base-Base interactions energy: -351.012 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.274 local terms energy: -149.434619 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -488.033684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.033684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.033684 (E_RNA) where: Base-Base interactions energy: -339.136 where: short stacking energy: -133.459 Base-Backbone interact. energy: -1.528 local terms energy: -147.369493 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -401.667199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.667199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.667199 (E_RNA) where: Base-Base interactions energy: -268.489 where: short stacking energy: -122.171 Base-Backbone interact. energy: -0.513 local terms energy: -132.665246 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -24.913 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: 6 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -295.366192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.366192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.366192 (E_RNA) where: Base-Base interactions energy: -187.799 where: short stacking energy: -93.151 Base-Backbone interact. energy: 0.383 local terms energy: -107.950601 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -239.370658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.370658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.370658 (E_RNA) where: Base-Base interactions energy: -126.017 where: short stacking energy: -73.666 Base-Backbone interact. energy: -0.465 local terms energy: -112.888435 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -12.775 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: 2 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -165.617866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.617866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.617866 (E_RNA) where: Base-Base interactions energy: -70.502 where: short stacking energy: -50.021 Base-Backbone interact. energy: -0.577 local terms energy: -94.539248 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -126.843209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.843209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.843209 (E_RNA) where: Base-Base interactions energy: -55.768 where: short stacking energy: -57.014 Base-Backbone interact. energy: -0.928 local terms energy: -70.146634 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: 4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -154.844164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.844164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.844164 (E_RNA) where: Base-Base interactions energy: -56.759 where: short stacking energy: -56.415 Base-Backbone interact. energy: 0.108 local terms energy: -98.193144 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -492.296379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.296379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.296379 (E_RNA) where: Base-Base interactions energy: -337.234 where: short stacking energy: -125.970 Base-Backbone interact. energy: -0.558 local terms energy: -154.503489 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -40.395 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: 8 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -478.542525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.542525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.542525 (E_RNA) where: Base-Base interactions energy: -325.037 where: short stacking energy: -128.835 Base-Backbone interact. energy: -1.414 local terms energy: -152.091132 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -392.396261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.396261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.396261 (E_RNA) where: Base-Base interactions energy: -252.474 where: short stacking energy: -110.901 Base-Backbone interact. energy: -0.027 local terms energy: -139.895249 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -272.380321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.380321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.380321 (E_RNA) where: Base-Base interactions energy: -169.684 where: short stacking energy: -82.228 Base-Backbone interact. energy: -0.306 local terms energy: -102.390462 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -210.791648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.791648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.791648 (E_RNA) where: Base-Base interactions energy: -113.291 where: short stacking energy: -47.575 Base-Backbone interact. energy: -0.807 local terms energy: -96.694166 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: 0.269 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: 2 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -148.408945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.408945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.408945 (E_RNA) where: Base-Base interactions energy: -53.835 where: short stacking energy: -45.752 Base-Backbone interact. energy: -0.671 local terms energy: -93.902915 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -0.885 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: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -125.032855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.032855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.032855 (E_RNA) where: Base-Base interactions energy: -37.075 where: short stacking energy: -34.824 Base-Backbone interact. energy: -1.285 local terms energy: -86.672177 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: 0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -108.244802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.244802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.244802 (E_RNA) where: Base-Base interactions energy: -29.625 where: short stacking energy: -24.468 Base-Backbone interact. energy: -0.630 local terms energy: -78.016726 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: 10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -503.018100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.018100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.018100 (E_RNA) where: Base-Base interactions energy: -353.534 where: short stacking energy: -124.478 Base-Backbone interact. energy: -1.723 local terms energy: -147.761420 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -453.021346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.021346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.021346 (E_RNA) where: Base-Base interactions energy: -317.420 where: short stacking energy: -117.673 Base-Backbone interact. energy: -1.563 local terms energy: -134.038574 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -378.403923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.403923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.403923 (E_RNA) where: Base-Base interactions energy: -246.658 where: short stacking energy: -112.142 Base-Backbone interact. energy: -1.017 local terms energy: -130.728449 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -231.257552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.257552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.257552 (E_RNA) where: Base-Base interactions energy: -120.090 where: short stacking energy: -61.604 Base-Backbone interact. energy: -0.874 local terms energy: -110.469524 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -226.951428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.951428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.951428 (E_RNA) where: Base-Base interactions energy: -115.355 where: short stacking energy: -57.101 Base-Backbone interact. energy: -0.514 local terms energy: -111.082241 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -7.511 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: 3 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -124.803829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.803829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.803829 (E_RNA) where: Base-Base interactions energy: -32.731 where: short stacking energy: -29.896 Base-Backbone interact. energy: -0.519 local terms energy: -91.554250 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: 6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -116.980948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.980948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.980948 (E_RNA) where: Base-Base interactions energy: -42.275 where: short stacking energy: -32.421 Base-Backbone interact. energy: -0.501 local terms energy: -74.204910 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: 9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -116.633272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.633272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.633272 (E_RNA) where: Base-Base interactions energy: -34.599 where: short stacking energy: -26.353 Base-Backbone interact. energy: -0.213 local terms energy: -81.821058 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: 7.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -497.272296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.272296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.272296 (E_RNA) where: Base-Base interactions energy: -349.265 where: short stacking energy: -143.922 Base-Backbone interact. energy: -1.793 local terms energy: -146.213973 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -457.853878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.853878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.853878 (E_RNA) where: Base-Base interactions energy: -317.440 where: short stacking energy: -114.537 Base-Backbone interact. energy: -1.717 local terms energy: -138.696818 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -377.723603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.723603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.723603 (E_RNA) where: Base-Base interactions energy: -257.964 where: short stacking energy: -107.785 Base-Backbone interact. energy: -0.322 local terms energy: -119.436677 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -250.187622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.187622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.187622 (E_RNA) where: Base-Base interactions energy: -137.622 where: short stacking energy: -70.188 Base-Backbone interact. energy: -1.671 local terms energy: -111.737045 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -219.077056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.077056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.077056 (E_RNA) where: Base-Base interactions energy: -115.125 where: short stacking energy: -61.488 Base-Backbone interact. energy: 1.170 local terms energy: -105.121521 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -139.884778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.884778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.884778 (E_RNA) where: Base-Base interactions energy: -35.915 where: short stacking energy: -32.940 Base-Backbone interact. energy: -1.119 local terms energy: -102.850769 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: 3.072 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: 5 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -123.100476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.100476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.100476 (E_RNA) where: Base-Base interactions energy: -32.655 where: short stacking energy: -31.999 Base-Backbone interact. energy: 0.427 local terms energy: -90.871800 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: 3.386 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: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -108.558885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.558885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.558885 (E_RNA) where: Base-Base interactions energy: -31.036 where: short stacking energy: -26.739 Base-Backbone interact. energy: 1.928 local terms energy: -80.814174 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: 3.617 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: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -497.015185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.015185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.015185 (E_RNA) where: Base-Base interactions energy: -353.475 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.443 local terms energy: -143.096734 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -22.543 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -466.788351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.788351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.788351 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -134.430 Base-Backbone interact. energy: -1.314 local terms energy: -138.745913 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -373.070181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.070181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.070181 (E_RNA) where: Base-Base interactions energy: -242.825 where: short stacking energy: -89.682 Base-Backbone interact. energy: -0.515 local terms energy: -131.896024 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -241.742879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.742879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.742879 (E_RNA) where: Base-Base interactions energy: -129.317 where: short stacking energy: -56.878 Base-Backbone interact. energy: 0.493 local terms energy: -112.925387 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -221.974478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.974478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.974478 (E_RNA) where: Base-Base interactions energy: -125.865 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.582 local terms energy: -95.527337 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -125.256728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.256728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.256728 (E_RNA) where: Base-Base interactions energy: -48.325 where: short stacking energy: -26.714 Base-Backbone interact. energy: 0.592 local terms energy: -77.523244 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: 8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -123.245432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.245432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.245432 (E_RNA) where: Base-Base interactions energy: -45.485 where: short stacking energy: -26.644 Base-Backbone interact. energy: 0.516 local terms energy: -78.275883 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: 12.366 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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -123.757483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.757483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.757483 (E_RNA) where: Base-Base interactions energy: -46.600 where: short stacking energy: -43.099 Base-Backbone interact. energy: 2.639 local terms energy: -80.018537 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -504.857469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.857469 (E_RNA) where: Base-Base interactions energy: -354.618 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.182 local terms energy: -150.057069 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -462.655313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.655313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.655313 (E_RNA) where: Base-Base interactions energy: -320.041 where: short stacking energy: -132.369 Base-Backbone interact. energy: -0.553 local terms energy: -142.060738 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -36.175 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: 1 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -381.746745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.746745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.746745 (E_RNA) where: Base-Base interactions energy: -258.225 where: short stacking energy: -101.945 Base-Backbone interact. energy: -1.333 local terms energy: -122.188583 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -233.120214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.120214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.120214 (E_RNA) where: Base-Base interactions energy: -124.538 where: short stacking energy: -60.958 Base-Backbone interact. energy: -1.403 local terms energy: -111.013239 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -245.665448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.665448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.665448 (E_RNA) where: Base-Base interactions energy: -130.081 where: short stacking energy: -75.321 Base-Backbone interact. energy: 0.523 local terms energy: -116.107146 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -139.068337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.068337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.068337 (E_RNA) where: Base-Base interactions energy: -54.744 where: short stacking energy: -48.681 Base-Backbone interact. energy: -0.458 local terms energy: -83.866397 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -17.785 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -105.076643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.076643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.076643 (E_RNA) where: Base-Base interactions energy: -28.003 where: short stacking energy: -11.568 Base-Backbone interact. energy: -0.171 local terms energy: -76.902586 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: 11.739 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: 484 Temperature: 1.350000 Total energy: -115.919965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.919965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.919965 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -27.685 Base-Backbone interact. energy: -1.087 local terms energy: -80.653075 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: 4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -509.723553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.723553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.723553 (E_RNA) where: Base-Base interactions energy: -351.751 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.342 local terms energy: -157.630596 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -457.951404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.951404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.951404 (E_RNA) where: Base-Base interactions energy: -313.456 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.583 local terms energy: -143.912326 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -380.802627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.802627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.802627 (E_RNA) where: Base-Base interactions energy: -247.221 where: short stacking energy: -102.259 Base-Backbone interact. energy: -0.706 local terms energy: -132.875502 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -264.459504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.459504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.459504 (E_RNA) where: Base-Base interactions energy: -152.116 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.193 local terms energy: -112.150242 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -219.635041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.635041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.635041 (E_RNA) where: Base-Base interactions energy: -118.255 where: short stacking energy: -65.382 Base-Backbone interact. energy: -0.314 local terms energy: -101.396647 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -134.758767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.758767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.758767 (E_RNA) where: Base-Base interactions energy: -45.700 where: short stacking energy: -37.189 Base-Backbone interact. energy: -1.645 local terms energy: -87.413835 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -162.300027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.300027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.300027 (E_RNA) where: Base-Base interactions energy: -76.851 where: short stacking energy: -62.074 Base-Backbone interact. energy: -0.015 local terms energy: -85.434171 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -106.913516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.913516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.913516 (E_RNA) where: Base-Base interactions energy: -26.506 where: short stacking energy: -24.648 Base-Backbone interact. energy: 4.224 local terms energy: -84.631481 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: 13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -480.625078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.625078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.625078 (E_RNA) where: Base-Base interactions energy: -339.204 where: short stacking energy: -121.547 Base-Backbone interact. energy: -1.146 local terms energy: -140.275014 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -35.631 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: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -484.923957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.923957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.923957 (E_RNA) where: Base-Base interactions energy: -339.857 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.356 local terms energy: -144.710643 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -376.820722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.820722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.820722 (E_RNA) where: Base-Base interactions energy: -256.130 where: short stacking energy: -101.491 Base-Backbone interact. energy: 0.212 local terms energy: -120.902639 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -20.586 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: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -288.963018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.963018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.963018 (E_RNA) where: Base-Base interactions energy: -173.999 where: short stacking energy: -94.824 Base-Backbone interact. energy: -0.267 local terms energy: -115.242577 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -227.165660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.165660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.165660 (E_RNA) where: Base-Base interactions energy: -131.064 where: short stacking energy: -64.995 Base-Backbone interact. energy: -0.350 local terms energy: -95.751337 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -14.298 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: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -144.785505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.785505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.785505 (E_RNA) where: Base-Base interactions energy: -39.067 where: short stacking energy: -37.869 Base-Backbone interact. energy: 0.141 local terms energy: -105.858683 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: 4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -157.137646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.137646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.137646 (E_RNA) where: Base-Base interactions energy: -57.265 where: short stacking energy: -53.989 Base-Backbone interact. energy: -0.563 local terms energy: -100.384943 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -122.440900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.440900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.440900 (E_RNA) where: Base-Base interactions energy: -40.954 where: short stacking energy: -31.433 Base-Backbone interact. energy: -0.582 local terms energy: -80.905398 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: 4.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -483.008826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.008826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.008826 (E_RNA) where: Base-Base interactions energy: -328.623 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.326 local terms energy: -154.060362 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -496.563182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.563182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.563182 (E_RNA) where: Base-Base interactions energy: -352.307 where: short stacking energy: -138.066 Base-Backbone interact. energy: -0.274 local terms energy: -145.582668 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -361.942668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.942668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.942668 (E_RNA) where: Base-Base interactions energy: -222.029 where: short stacking energy: -93.488 Base-Backbone interact. energy: -0.472 local terms energy: -139.441128 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -280.728308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.728308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.728308 (E_RNA) where: Base-Base interactions energy: -155.255 where: short stacking energy: -91.259 Base-Backbone interact. energy: -0.800 local terms energy: -124.673633 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -233.424397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.424397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.424397 (E_RNA) where: Base-Base interactions energy: -139.570 where: short stacking energy: -65.034 Base-Backbone interact. energy: -0.070 local terms energy: -94.624694 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -145.316184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.316184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.316184 (E_RNA) where: Base-Base interactions energy: -59.000 where: short stacking energy: -41.793 Base-Backbone interact. energy: -0.833 local terms energy: -86.108763 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -119.631763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.631763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.631763 (E_RNA) where: Base-Base interactions energy: -39.242 where: short stacking energy: -34.997 Base-Backbone interact. energy: -2.306 local terms energy: -78.082990 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: 3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -127.450947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.450947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.450947 (E_RNA) where: Base-Base interactions energy: -41.154 where: short stacking energy: -40.516 Base-Backbone interact. energy: 6.193 local terms energy: -92.490917 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: 4.144 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: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -509.212288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.212288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.212288 (E_RNA) where: Base-Base interactions energy: -348.076 where: short stacking energy: -129.717 Base-Backbone interact. energy: 1.099 local terms energy: -162.235144 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -483.296830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.296830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.296830 (E_RNA) where: Base-Base interactions energy: -330.514 where: short stacking energy: -127.190 Base-Backbone interact. energy: 0.015 local terms energy: -152.797278 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -39.164 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: 6 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -273.716429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.716429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.716429 (E_RNA) where: Base-Base interactions energy: -163.713 where: short stacking energy: -88.711 Base-Backbone interact. energy: -0.194 local terms energy: -109.809471 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -342.767961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.767961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.767961 (E_RNA) where: Base-Base interactions energy: -222.250 where: short stacking energy: -92.819 Base-Backbone interact. energy: -0.158 local terms energy: -120.359797 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -234.215023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.215023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.215023 (E_RNA) where: Base-Base interactions energy: -117.971 where: short stacking energy: -62.744 Base-Backbone interact. energy: -0.457 local terms energy: -115.786520 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -7.365 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: 2 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -155.344709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.344709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.344709 (E_RNA) where: Base-Base interactions energy: -57.341 where: short stacking energy: -41.194 Base-Backbone interact. energy: 0.245 local terms energy: -100.314906 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -18.035 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: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -133.022140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.022140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.022140 (E_RNA) where: Base-Base interactions energy: -49.335 where: short stacking energy: -49.318 Base-Backbone interact. energy: -0.525 local terms energy: -83.825517 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: 3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -115.088600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.088600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.088600 (E_RNA) where: Base-Base interactions energy: -31.868 where: short stacking energy: -29.693 Base-Backbone interact. energy: 0.115 local terms energy: -84.144288 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: 3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -524.917520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.917520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.917520 (E_RNA) where: Base-Base interactions energy: -366.408 where: short stacking energy: -135.880 Base-Backbone interact. energy: -0.715 local terms energy: -157.794469 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -487.283161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.283161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.283161 (E_RNA) where: Base-Base interactions energy: -340.239 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.466 local terms energy: -146.577529 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -41.702 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: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -262.893755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.893755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.893755 (E_RNA) where: Base-Base interactions energy: -147.820 where: short stacking energy: -76.246 Base-Backbone interact. energy: -1.094 local terms energy: -113.979282 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -11.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -341.863226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.863226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.863226 (E_RNA) where: Base-Base interactions energy: -223.221 where: short stacking energy: -98.431 Base-Backbone interact. energy: -0.533 local terms energy: -118.108795 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -26.561 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: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -241.858980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.858980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.858980 (E_RNA) where: Base-Base interactions energy: -125.242 where: short stacking energy: -71.062 Base-Backbone interact. energy: -0.402 local terms energy: -118.881473 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -137.330312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.330312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.330312 (E_RNA) where: Base-Base interactions energy: -42.819 where: short stacking energy: -37.410 Base-Backbone interact. energy: 0.578 local terms energy: -96.905175 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -138.797405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.797405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.797405 (E_RNA) where: Base-Base interactions energy: -55.854 where: short stacking energy: -44.917 Base-Backbone interact. energy: 4.777 local terms energy: -87.874547 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: 1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -103.615599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.615599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.615599 (E_RNA) where: Base-Base interactions energy: -34.008 where: short stacking energy: -34.008 Base-Backbone interact. energy: -0.612 local terms energy: -68.995992 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: 5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -532.308040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.308040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.308040 (E_RNA) where: Base-Base interactions energy: -372.763 where: short stacking energy: -138.826 Base-Backbone interact. energy: -0.472 local terms energy: -159.072514 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -496.691023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.691023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.691023 (E_RNA) where: Base-Base interactions energy: -344.160 where: short stacking energy: -131.495 Base-Backbone interact. energy: -0.939 local terms energy: -151.592418 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -368.807066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.807066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.807066 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -100.632 Base-Backbone interact. energy: -0.211 local terms energy: -135.152920 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -278.832682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.832682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.832682 (E_RNA) where: Base-Base interactions energy: -174.536 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.619 local terms energy: -103.678096 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -11.872 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: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -224.761040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.761040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.761040 (E_RNA) where: Base-Base interactions energy: -128.036 where: short stacking energy: -67.269 Base-Backbone interact. energy: 1.842 local terms energy: -98.605469 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -140.519966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.519966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.519966 (E_RNA) where: Base-Base interactions energy: -53.837 where: short stacking energy: -33.845 Base-Backbone interact. energy: -0.534 local terms energy: -86.149550 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -11.456 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -134.383816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.383816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.383816 (E_RNA) where: Base-Base interactions energy: -51.596 where: short stacking energy: -35.870 Base-Backbone interact. energy: -0.976 local terms energy: -84.647343 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: 6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -123.286725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.286725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.286725 (E_RNA) where: Base-Base interactions energy: -41.151 where: short stacking energy: -34.369 Base-Backbone interact. energy: 0.130 local terms energy: -82.265557 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: 14.145 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: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -509.649869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.649869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.649869 (E_RNA) where: Base-Base interactions energy: -364.371 where: short stacking energy: -145.780 Base-Backbone interact. energy: 2.035 local terms energy: -147.313413 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -42.524 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: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -480.869983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.869983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.869983 (E_RNA) where: Base-Base interactions energy: -338.737 where: short stacking energy: -130.095 Base-Backbone interact. energy: 1.076 local terms energy: -143.208252 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -342.502538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.502538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.502538 (E_RNA) where: Base-Base interactions energy: -222.770 where: short stacking energy: -90.893 Base-Backbone interact. energy: -0.818 local terms energy: -119.302415 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -252.985090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.985090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.985090 (E_RNA) where: Base-Base interactions energy: -140.249 where: short stacking energy: -72.847 Base-Backbone interact. energy: -1.822 local terms energy: -110.914497 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -5.540 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: 4 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -223.452376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.452376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.452376 (E_RNA) where: Base-Base interactions energy: -128.202 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.818 local terms energy: -94.443665 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -151.063535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.063535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.063535 (E_RNA) where: Base-Base interactions energy: -61.358 where: short stacking energy: -41.072 Base-Backbone interact. energy: 0.783 local terms energy: -92.627320 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -0.501 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: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -129.321425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.321425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.321425 (E_RNA) where: Base-Base interactions energy: -32.785 where: short stacking energy: -28.922 Base-Backbone interact. energy: -0.577 local terms energy: -95.958879 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -114.373178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.373178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.373178 (E_RNA) where: Base-Base interactions energy: -28.368 where: short stacking energy: -27.283 Base-Backbone interact. energy: 1.137 local terms energy: -87.489652 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -18.119 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: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -516.493259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.493259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493259 (E_RNA) where: Base-Base interactions energy: -362.449 where: short stacking energy: -142.205 Base-Backbone interact. energy: -0.717 local terms energy: -153.326916 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -500.424921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.424921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.424921 (E_RNA) where: Base-Base interactions energy: -340.378 where: short stacking energy: -125.479 Base-Backbone interact. energy: 0.523 local terms energy: -160.570611 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -338.703373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.703373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.703373 (E_RNA) where: Base-Base interactions energy: -217.572 where: short stacking energy: -93.726 Base-Backbone interact. energy: -0.461 local terms energy: -120.670105 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -246.447527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.447527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.447527 (E_RNA) where: Base-Base interactions energy: -147.762 where: short stacking energy: -74.766 Base-Backbone interact. energy: 0.140 local terms energy: -98.825559 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -214.218130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.218130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.218130 (E_RNA) where: Base-Base interactions energy: -116.924 where: short stacking energy: -53.483 Base-Backbone interact. energy: -0.193 local terms energy: -97.972558 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -131.515582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.515582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.515582 (E_RNA) where: Base-Base interactions energy: -48.114 where: short stacking energy: -29.573 Base-Backbone interact. energy: -0.111 local terms energy: -83.290558 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -12.178 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: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -117.357504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.357504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.357504 (E_RNA) where: Base-Base interactions energy: -37.580 where: short stacking energy: -30.876 Base-Backbone interact. energy: 0.527 local terms energy: -80.304239 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -125.885179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.885179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.885179 (E_RNA) where: Base-Base interactions energy: -37.086 where: short stacking energy: -30.013 Base-Backbone interact. energy: -0.340 local terms energy: -88.459520 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -494.341814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.341814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.341814 (E_RNA) where: Base-Base interactions energy: -341.870 where: short stacking energy: -132.529 Base-Backbone interact. energy: 0.208 local terms energy: -152.679510 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -501.348899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.348899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.348899 (E_RNA) where: Base-Base interactions energy: -351.926 where: short stacking energy: -133.866 Base-Backbone interact. energy: -0.501 local terms energy: -149.477876 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -344.518070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.518070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.518070 (E_RNA) where: Base-Base interactions energy: -223.799 where: short stacking energy: -96.717 Base-Backbone interact. energy: 0.861 local terms energy: -121.580062 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -250.500967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.500967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.500967 (E_RNA) where: Base-Base interactions energy: -154.897 where: short stacking energy: -74.104 Base-Backbone interact. energy: 0.539 local terms energy: -96.143624 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -261.568966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.568966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.568966 (E_RNA) where: Base-Base interactions energy: -154.608 where: short stacking energy: -78.821 Base-Backbone interact. energy: -0.085 local terms energy: -106.910559 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -11.345 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: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -160.388111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.388111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.388111 (E_RNA) where: Base-Base interactions energy: -76.540 where: short stacking energy: -67.407 Base-Backbone interact. energy: -0.572 local terms energy: -83.276409 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -136.464987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.464987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.464987 (E_RNA) where: Base-Base interactions energy: -54.460 where: short stacking energy: -31.959 Base-Backbone interact. energy: -1.189 local terms energy: -80.816207 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: 5.610 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: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -130.919663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.919663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.919663 (E_RNA) where: Base-Base interactions energy: -43.874 where: short stacking energy: -38.219 Base-Backbone interact. energy: 0.109 local terms energy: -87.154458 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: 2.575 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: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -517.082084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.082084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.082084 (E_RNA) where: Base-Base interactions energy: -370.880 where: short stacking energy: -141.065 Base-Backbone interact. energy: -1.130 local terms energy: -145.284253 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -479.643901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.643901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.643901 (E_RNA) where: Base-Base interactions energy: -334.529 where: short stacking energy: -131.004 Base-Backbone interact. energy: -1.000 local terms energy: -144.115444 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -380.853993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.853993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.853993 (E_RNA) where: Base-Base interactions energy: -254.409 where: short stacking energy: -112.480 Base-Backbone interact. energy: 2.148 local terms energy: -128.592935 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -266.034176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.034176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.034176 (E_RNA) where: Base-Base interactions energy: -157.582 where: short stacking energy: -85.163 Base-Backbone interact. energy: 0.733 local terms energy: -109.185113 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.764 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: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -252.260585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.260585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.260585 (E_RNA) where: Base-Base interactions energy: -146.176 where: short stacking energy: -66.255 Base-Backbone interact. energy: -0.365 local terms energy: -105.875532 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -122.330289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.330289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.330289 (E_RNA) where: Base-Base interactions energy: -45.912 where: short stacking energy: -33.599 Base-Backbone interact. energy: -0.760 local terms energy: -75.658205 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: 11.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -127.690551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.690551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.690551 (E_RNA) where: Base-Base interactions energy: -49.749 where: short stacking energy: -45.953 Base-Backbone interact. energy: 3.164 local terms energy: -81.105371 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -110.320370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.320370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.320370 (E_RNA) where: Base-Base interactions energy: -36.895 where: short stacking energy: -31.434 Base-Backbone interact. energy: -0.119 local terms energy: -73.409451 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: 5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -512.141692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.141692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.141692 (E_RNA) where: Base-Base interactions energy: -363.690 where: short stacking energy: -135.287 Base-Backbone interact. energy: -0.504 local terms energy: -148.312797 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -487.543515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.543515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.543515 (E_RNA) where: Base-Base interactions energy: -357.649 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.327 local terms energy: -129.567676 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -368.786564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.786564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.786564 (E_RNA) where: Base-Base interactions energy: -238.013 where: short stacking energy: -103.305 Base-Backbone interact. energy: -0.402 local terms energy: -130.371156 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -259.526849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.526849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.526849 (E_RNA) where: Base-Base interactions energy: -143.876 where: short stacking energy: -70.326 Base-Backbone interact. energy: -0.612 local terms energy: -115.038521 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -239.445158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.445158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.445158 (E_RNA) where: Base-Base interactions energy: -138.352 where: short stacking energy: -58.880 Base-Backbone interact. energy: -0.276 local terms energy: -100.817446 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -135.553440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.553440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.553440 (E_RNA) where: Base-Base interactions energy: -41.754 where: short stacking energy: -41.752 Base-Backbone interact. energy: -0.363 local terms energy: -94.131475 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: 3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -128.840113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.840113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.840113 (E_RNA) where: Base-Base interactions energy: -39.321 where: short stacking energy: -36.216 Base-Backbone interact. energy: -0.536 local terms energy: -89.033184 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: 4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -101.647739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.647739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.647739 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -32.277 Base-Backbone interact. energy: 0.010 local terms energy: -61.089205 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: 7.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -512.121917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.121917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.121917 (E_RNA) where: Base-Base interactions energy: -364.457 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.871 local terms energy: -146.793963 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -500.428822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.428822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.428822 (E_RNA) where: Base-Base interactions energy: -351.725 where: short stacking energy: -128.866 Base-Backbone interact. energy: -0.994 local terms energy: -148.002026 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -389.560211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.560211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.560211 (E_RNA) where: Base-Base interactions energy: -252.708 where: short stacking energy: -123.371 Base-Backbone interact. energy: -0.036 local terms energy: -137.640629 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -265.744700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.744700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.744700 (E_RNA) where: Base-Base interactions energy: -155.270 where: short stacking energy: -77.540 Base-Backbone interact. energy: 1.632 local terms energy: -112.106432 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -256.397958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.397958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.397958 (E_RNA) where: Base-Base interactions energy: -140.418 where: short stacking energy: -71.704 Base-Backbone interact. energy: -0.329 local terms energy: -115.650425 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -138.762838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.762838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.762838 (E_RNA) where: Base-Base interactions energy: -48.844 where: short stacking energy: -44.136 Base-Backbone interact. energy: -0.094 local terms energy: -89.825162 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -131.655527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.655527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.655527 (E_RNA) where: Base-Base interactions energy: -54.758 where: short stacking energy: -54.379 Base-Backbone interact. energy: -0.429 local terms energy: -87.026312 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 10.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -119.391841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.391841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.391841 (E_RNA) where: Base-Base interactions energy: -39.344 where: short stacking energy: -39.170 Base-Backbone interact. energy: -0.449 local terms energy: -79.742229 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -16.851 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: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -513.538171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.538171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.538171 (E_RNA) where: Base-Base interactions energy: -367.652 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.281 local terms energy: -145.605465 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -498.935647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.935647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.935647 (E_RNA) where: Base-Base interactions energy: -354.131 where: short stacking energy: -140.493 Base-Backbone interact. energy: 2.118 local terms energy: -147.083637 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -384.244436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.244436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.244436 (E_RNA) where: Base-Base interactions energy: -239.299 where: short stacking energy: -113.783 Base-Backbone interact. energy: 0.434 local terms energy: -145.379859 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -252.793679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.793679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.793679 (E_RNA) where: Base-Base interactions energy: -148.714 where: short stacking energy: -58.867 Base-Backbone interact. energy: -0.856 local terms energy: -103.224019 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -247.022280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.022280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.022280 (E_RNA) where: Base-Base interactions energy: -134.654 where: short stacking energy: -68.862 Base-Backbone interact. energy: -0.183 local terms energy: -112.185354 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -137.837822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.837822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.837822 (E_RNA) where: Base-Base interactions energy: -45.358 where: short stacking energy: -40.702 Base-Backbone interact. energy: -0.818 local terms energy: -92.236741 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -133.075361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.075361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.075361 (E_RNA) where: Base-Base interactions energy: -42.764 where: short stacking energy: -39.539 Base-Backbone interact. energy: -0.418 local terms energy: -90.327411 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -110.283636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.283636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.283636 (E_RNA) where: Base-Base interactions energy: -35.913 where: short stacking energy: -27.106 Base-Backbone interact. energy: 0.260 local terms energy: -74.630744 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -510.528636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.528636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.528636 (E_RNA) where: Base-Base interactions energy: -359.955 where: short stacking energy: -142.169 Base-Backbone interact. energy: 0.597 local terms energy: -151.187151 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -472.044998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.044998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.044998 (E_RNA) where: Base-Base interactions energy: -334.904 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.630 local terms energy: -136.510764 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -38.741 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: 1 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -373.933818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.933818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.933818 (E_RNA) where: Base-Base interactions energy: -240.167 where: short stacking energy: -108.105 Base-Backbone interact. energy: -0.281 local terms energy: -133.485732 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -257.876517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.876517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.876517 (E_RNA) where: Base-Base interactions energy: -155.691 where: short stacking energy: -74.818 Base-Backbone interact. energy: -0.441 local terms energy: -102.214839 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -238.960917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.960917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.960917 (E_RNA) where: Base-Base interactions energy: -137.055 where: short stacking energy: -66.299 Base-Backbone interact. energy: -0.434 local terms energy: -101.472193 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -161.461270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.461270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.461270 (E_RNA) where: Base-Base interactions energy: -65.005 where: short stacking energy: -62.392 Base-Backbone interact. energy: -0.494 local terms energy: -95.962903 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -1.400 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -109.288101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.288101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.288101 (E_RNA) where: Base-Base interactions energy: -25.499 where: short stacking energy: -19.025 Base-Backbone interact. energy: -0.671 local terms energy: -83.117805 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: 6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -116.215734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.215734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.215734 (E_RNA) where: Base-Base interactions energy: -34.355 where: short stacking energy: -33.503 Base-Backbone interact. energy: -0.529 local terms energy: -81.331752 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -516.986229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.986229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.986229 (E_RNA) where: Base-Base interactions energy: -365.394 where: short stacking energy: -140.655 Base-Backbone interact. energy: 0.170 local terms energy: -155.495312 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -477.010138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.010138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.010138 (E_RNA) where: Base-Base interactions energy: -331.829 where: short stacking energy: -125.491 Base-Backbone interact. energy: -1.241 local terms energy: -143.940210 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -372.203541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.203541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203541 (E_RNA) where: Base-Base interactions energy: -245.888 where: short stacking energy: -109.844 Base-Backbone interact. energy: -0.278 local terms energy: -126.037506 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -239.369121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.369121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.369121 (E_RNA) where: Base-Base interactions energy: -128.149 where: short stacking energy: -59.440 Base-Backbone interact. energy: -0.679 local terms energy: -110.541653 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -13.223 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -244.111279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.111279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.111279 (E_RNA) where: Base-Base interactions energy: -131.978 where: short stacking energy: -61.534 Base-Backbone interact. energy: -1.897 local terms energy: -110.235971 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -152.697939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.697939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.697939 (E_RNA) where: Base-Base interactions energy: -59.186 where: short stacking energy: -56.293 Base-Backbone interact. energy: 1.054 local terms energy: -95.211295 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -16.138 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: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -135.836959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.836959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.836959 (E_RNA) where: Base-Base interactions energy: -63.776 where: short stacking energy: -58.673 Base-Backbone interact. energy: -0.061 local terms energy: -72.000069 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: 3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -107.837073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.837073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.837073 (E_RNA) where: Base-Base interactions energy: -29.312 where: short stacking energy: -27.015 Base-Backbone interact. energy: -1.212 local terms energy: -77.727162 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: 7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -514.907579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.907579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.907579 (E_RNA) where: Base-Base interactions energy: -367.402 where: short stacking energy: -137.786 Base-Backbone interact. energy: 0.358 local terms energy: -150.607367 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.574 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: 2.743 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -468.586679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.586679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.586679 (E_RNA) where: Base-Base interactions energy: -329.383 where: short stacking energy: -129.889 Base-Backbone interact. energy: 0.148 local terms energy: -139.351253 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -33.510 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: 500 Temperature: 1.028571 Total energy: -369.154158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.154158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.154158 (E_RNA) where: Base-Base interactions energy: -237.864 where: short stacking energy: -105.707 Base-Backbone interact. energy: -0.498 local terms energy: -130.791981 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -263.454420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.454420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.454420 (E_RNA) where: Base-Base interactions energy: -160.100 where: short stacking energy: -62.756 Base-Backbone interact. energy: -1.027 local terms energy: -102.327722 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -226.870222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.870222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.870222 (E_RNA) where: Base-Base interactions energy: -123.949 where: short stacking energy: -74.431 Base-Backbone interact. energy: -0.425 local terms energy: -102.495969 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -154.769315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.769315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.769315 (E_RNA) where: Base-Base interactions energy: -52.215 where: short stacking energy: -43.610 Base-Backbone interact. energy: -0.995 local terms energy: -102.192772 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -135.665624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.665624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.665624 (E_RNA) where: Base-Base interactions energy: -49.462 where: short stacking energy: -44.202 Base-Backbone interact. energy: 1.984 local terms energy: -88.187957 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -114.252622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.252622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.252622 (E_RNA) where: Base-Base interactions energy: -33.646 where: short stacking energy: -32.459 Base-Backbone interact. energy: -0.296 local terms energy: -80.310632 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: 6.698 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: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -515.786175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.786175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.786175 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.521 local terms energy: -144.992560 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -41.233 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: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -471.258834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.258834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.258834 (E_RNA) where: Base-Base interactions energy: -334.083 where: short stacking energy: -127.848 Base-Backbone interact. energy: -2.000 local terms energy: -135.176399 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -375.132021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.132021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.132021 (E_RNA) where: Base-Base interactions energy: -255.285 where: short stacking energy: -113.938 Base-Backbone interact. energy: -0.965 local terms energy: -118.881789 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -28.386 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: 6 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -274.802975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.802975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.802975 (E_RNA) where: Base-Base interactions energy: -165.338 where: short stacking energy: -85.084 Base-Backbone interact. energy: -0.752 local terms energy: -108.713417 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -14.635 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: 4 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -246.767082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.767082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.767082 (E_RNA) where: Base-Base interactions energy: -140.178 where: short stacking energy: -79.191 Base-Backbone interact. energy: 1.239 local terms energy: -107.828216 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -12.044 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: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -150.672393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.672393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.672393 (E_RNA) where: Base-Base interactions energy: -57.144 where: short stacking energy: -54.817 Base-Backbone interact. energy: -0.859 local terms energy: -92.946004 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -116.957770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.957770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.957770 (E_RNA) where: Base-Base interactions energy: -36.556 where: short stacking energy: -21.588 Base-Backbone interact. energy: 0.039 local terms energy: -80.440039 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: 5.203 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: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -120.280865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.280865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.280865 (E_RNA) where: Base-Base interactions energy: -44.532 where: short stacking energy: -41.256 Base-Backbone interact. energy: 0.482 local terms energy: -76.230716 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: 0.354 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 2638911 moves confirmed later: 2947711 all moves confirmed: 5586622 percent of confirmed moves: 6.983277 current total energy: -484.689437 recalc. total energy: -484.689437 replica 7 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 3820287 moves confirmed later: 4493084 all moves confirmed: 8313371 percent of confirmed moves: 10.391714 current total energy: -438.657119 recalc. total energy: -438.657119 replica 1 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 2744536 moves confirmed later: 3062599 all moves confirmed: 5807135 percent of confirmed moves: 7.258919 current total energy: -369.909845 recalc. total energy: -369.909845 replica 6 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 4184316 moves confirmed later: 4951856 all moves confirmed: 9136172 percent of confirmed moves: 11.420215 current total energy: -224.913737 recalc. total energy: -224.913737 replica 4 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 4156124 moves confirmed later: 4919813 all moves confirmed: 9075937 percent of confirmed moves: 11.344921 current total energy: -208.727649 recalc. total energy: -208.727649 replica 5 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 5093063 moves confirmed later: 6162522 all moves confirmed: 11255585 percent of confirmed moves: 14.069481 current total energy: -121.908074 recalc. total energy: -121.908074 replica 2 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 3805825 moves confirmed later: 4455091 all moves confirmed: 8260916 percent of confirmed moves: 10.326145 current total energy: -82.835782 recalc. total energy: -82.835782 replica 3 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 5325637 moves confirmed later: 6444117 all moves confirmed: 11769754 percent of confirmed moves: 14.712193 current total energy: -88.047535 recalc. total energy: -88.047535 out arg RESULTS//1/dsRNA-4d26cb8e_01 Time of doing 800000 iterations: 516.884 seconds