SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa: 2 curr_seq: _AAGUUCUUCUCCCUCCAAA_ curr_seq: _UUUGGAGGGAGAAGAACUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGUUCUUCUCCCUCCAAA chainId: B, chainSeq: UUUGGAGGGAGAAGAACUU 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 19 nucleotides chain B contains 19 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa: 2 curr_seq: _AAGUUCUUCUCCCUCCAAA_ curr_seq: _UUUGGAGGGAGAAGAACUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGUUCUUCUCCCUCCAAA chainId: B, chainSeq: UUUGGAGGGAGAAGAACUU 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 19 nucleotides chain B contains 19 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa: 2 curr_seq: _AAGUUCUUCUCCCUCCAAA_ curr_seq: _UUUGGAGGGAGAAGAACUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGUUCUUCUCCCUCCAAA chainId: B, chainSeq: UUUGGAGGGAGAAGAACUU 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 19 nucleotides chain B contains 19 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa: 2 curr_seq: _AAGUUCUUCUCCCUCCAAA_ curr_seq: _UUUGGAGGGAGAAGAACUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGUUCUUCUCCCUCCAAA chainId: B, chainSeq: UUUGGAGGGAGAAGAACUU 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 19 nucleotides chain B contains 19 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa: 2 curr_seq: _AAGUUCUUCUCCCUCCAAA_ curr_seq: _UUUGGAGGGAGAAGAACUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGUUCUUCUCCCUCCAAA chainId: B, chainSeq: UUUGGAGGGAGAAGAACUU 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 19 nucleotides chain B contains 19 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa: 2 curr_seq: _AAGUUCUUCUCCCUCCAAA_ curr_seq: _UUUGGAGGGAGAAGAACUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGUUCUUCUCCCUCCAAA chainId: B, chainSeq: UUUGGAGGGAGAAGAACUU 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 19 nucleotides chain B contains 19 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa: 2 curr_seq: _AAGUUCUUCUCCCUCCAAA_ curr_seq: _UUUGGAGGGAGAAGAACUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGUUCUUCUCCCUCCAAA chainId: B, chainSeq: UUUGGAGGGAGAAGAACUU 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 19 nucleotides chain B contains 19 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa: 2 curr_seq: _AAGUUCUUCUCCCUCCAAA_ curr_seq: _UUUGGAGGGAGAAGAACUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGUUCUUCUCCCUCCAAA chainId: B, chainSeq: UUUGGAGGGAGAAGAACUU 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 19 nucleotides chain B contains 19 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa: 2 curr_seq: _AAGUUCUUCUCCCUCCAAA_ curr_seq: _UUUGGAGGGAGAAGAACUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGUUCUUCUCCCUCCAAA chainId: B, chainSeq: UUUGGAGGGAGAAGAACUU 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 19 nucleotides chain B contains 19 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_siSER-10-e2d9c26c/inputs/seq.fa: 2 curr_seq: _AAGUUCUUCUCCCUCCAAA_ curr_seq: _UUUGGAGGGAGAAGAACUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAGUUCUUCUCCCUCCAAA chainId: B, chainSeq: UUUGGAGGGAGAAGAACUU 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 19 nucleotides chain B contains 19 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -80.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.172154 (E_RNA) where: Base-Base interactions energy: -2.419 where: short stacking energy: -2.419 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 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: 70.958 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -80.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.172154 (E_RNA) where: Base-Base interactions energy: -2.419 where: short stacking energy: -2.419 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 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: 70.958 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -80.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.172154 (E_RNA) where: Base-Base interactions energy: -2.419 where: short stacking energy: -2.419 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 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: 70.958 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -80.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.172154 (E_RNA) where: Base-Base interactions energy: -2.419 where: short stacking energy: -2.419 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 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: 70.958 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -80.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.172154 (E_RNA) where: Base-Base interactions energy: -2.419 where: short stacking energy: -2.419 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 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: 70.958 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -80.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.172154 (E_RNA) where: Base-Base interactions energy: -2.419 where: short stacking energy: -2.419 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 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: 70.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -80.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.172154 (E_RNA) where: Base-Base interactions energy: -2.419 where: short stacking energy: -2.419 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 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: 70.958 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -80.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.172154 (E_RNA) where: Base-Base interactions energy: -2.419 where: short stacking energy: -2.419 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 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: 70.958 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -80.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.172154 (E_RNA) where: Base-Base interactions energy: -2.419 where: short stacking energy: -2.419 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 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: 70.958 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -80.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.172154 (E_RNA) where: Base-Base interactions energy: -2.419 where: short stacking energy: -2.419 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 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: 70.958 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -262.582393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.582393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.582393 (E_RNA) where: Base-Base interactions energy: -145.502 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.317 local terms energy: -116.762721 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -204.460853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.460853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.460853 (E_RNA) where: Base-Base interactions energy: -95.963 where: short stacking energy: -76.824 Base-Backbone interact. energy: -0.093 local terms energy: -108.404230 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -186.953540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.953540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.953540 (E_RNA) where: Base-Base interactions energy: -78.214 where: short stacking energy: -78.214 Base-Backbone interact. energy: -0.112 local terms energy: -109.111952 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -171.762964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.762964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.762964 (E_RNA) where: Base-Base interactions energy: -71.534 where: short stacking energy: -67.023 Base-Backbone interact. energy: -0.217 local terms energy: -100.011694 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -184.421554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.421554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.421554 (E_RNA) where: Base-Base interactions energy: -80.858 where: short stacking energy: -71.316 Base-Backbone interact. energy: -0.347 local terms energy: -103.216882 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -177.782045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.782045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.782045 (E_RNA) where: Base-Base interactions energy: -82.480 where: short stacking energy: -57.879 Base-Backbone interact. energy: -0.032 local terms energy: -95.833460 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -12.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -187.157824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.157824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.157824 (E_RNA) where: Base-Base interactions energy: -100.441 where: short stacking energy: -46.994 Base-Backbone interact. energy: -0.904 local terms energy: -86.207994 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -128.814236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.814236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.814236 (E_RNA) where: Base-Base interactions energy: -52.607 where: short stacking energy: -43.569 Base-Backbone interact. energy: 1.508 local terms energy: -77.714948 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -123.044713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.044713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.044713 (E_RNA) where: Base-Base interactions energy: -39.959 where: short stacking energy: -36.927 Base-Backbone interact. energy: -1.223 local terms energy: -81.862109 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -118.215157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.215157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.215157 (E_RNA) where: Base-Base interactions energy: -41.559 where: short stacking energy: -39.364 Base-Backbone interact. energy: -0.043 local terms energy: -76.705843 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -313.961728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.961728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.961728 (E_RNA) where: Base-Base interactions energy: -213.924 where: short stacking energy: -85.677 Base-Backbone interact. energy: -0.550 local terms energy: -99.487663 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -242.499617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.499617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.499617 (E_RNA) where: Base-Base interactions energy: -114.564 where: short stacking energy: -81.730 Base-Backbone interact. energy: 0.649 local terms energy: -128.584291 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -188.071976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.071976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.071976 (E_RNA) where: Base-Base interactions energy: -80.565 where: short stacking energy: -67.322 Base-Backbone interact. energy: -0.686 local terms energy: -108.035741 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -178.038706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.038706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.038706 (E_RNA) where: Base-Base interactions energy: -72.594 where: short stacking energy: -68.207 Base-Backbone interact. energy: -0.023 local terms energy: -105.421495 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -12.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -171.143012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.143012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.143012 (E_RNA) where: Base-Base interactions energy: -75.640 where: short stacking energy: -57.036 Base-Backbone interact. energy: -0.501 local terms energy: -95.002746 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -17.050 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -203.671326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.671326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.671326 (E_RNA) where: Base-Base interactions energy: -102.475 where: short stacking energy: -55.382 Base-Backbone interact. energy: -0.588 local terms energy: -100.608142 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -14.903 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -179.445182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.445182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.445182 (E_RNA) where: Base-Base interactions energy: -85.154 where: short stacking energy: -43.599 Base-Backbone interact. energy: -0.259 local terms energy: -94.032626 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -184.796967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.796967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.796967 (E_RNA) where: Base-Base interactions energy: -100.252 where: short stacking energy: -52.793 Base-Backbone interact. energy: -0.879 local terms energy: -83.665998 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -169.563616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.563616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.563616 (E_RNA) where: Base-Base interactions energy: -97.478 where: short stacking energy: -41.964 Base-Backbone interact. energy: -0.396 local terms energy: -71.689797 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -6.073 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -110.830906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.830906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.830906 (E_RNA) where: Base-Base interactions energy: -37.077 where: short stacking energy: -33.726 Base-Backbone interact. energy: -0.525 local terms energy: -74.922712 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -356.704142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.704142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.704142 (E_RNA) where: Base-Base interactions energy: -243.498 where: short stacking energy: -93.326 Base-Backbone interact. energy: -0.955 local terms energy: -112.251417 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -21.348 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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -260.690864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.690864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.690864 (E_RNA) where: Base-Base interactions energy: -141.845 where: short stacking energy: -94.149 Base-Backbone interact. energy: -0.045 local terms energy: -118.800869 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -27.480 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -210.511019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.511019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.511019 (E_RNA) where: Base-Base interactions energy: -100.656 where: short stacking energy: -67.740 Base-Backbone interact. energy: -0.718 local terms energy: -109.136538 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -14.488 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -188.397210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.397210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.397210 (E_RNA) where: Base-Base interactions energy: -76.730 where: short stacking energy: -70.626 Base-Backbone interact. energy: 0.567 local terms energy: -112.277109 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -14.309 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: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -225.541369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.541369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.541369 (E_RNA) where: Base-Base interactions energy: -120.673 where: short stacking energy: -66.439 Base-Backbone interact. energy: -0.308 local terms energy: -104.559976 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -146.683494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.683494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.683494 (E_RNA) where: Base-Base interactions energy: -56.235 where: short stacking energy: -54.780 Base-Backbone interact. energy: -0.565 local terms energy: -90.474797 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -256.655462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.655462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.655462 (E_RNA) where: Base-Base interactions energy: -159.015 where: short stacking energy: -72.387 Base-Backbone interact. energy: -1.488 local terms energy: -96.152526 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -12.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -194.355946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.355946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.355946 (E_RNA) where: Base-Base interactions energy: -109.967 where: short stacking energy: -56.174 Base-Backbone interact. energy: -0.436 local terms energy: -83.952894 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -129.797855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.797855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.797855 (E_RNA) where: Base-Base interactions energy: -60.056 where: short stacking energy: -39.054 Base-Backbone interact. energy: -0.556 local terms energy: -69.185987 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -7.621 flat angles P-C4'-P energy: -12.921 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -120.497913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.497913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.497913 (E_RNA) where: Base-Base interactions energy: -49.023 where: short stacking energy: -30.032 Base-Backbone interact. energy: 1.170 local terms energy: -72.644839 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: 8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -398.200225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.200225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.200225 (E_RNA) where: Base-Base interactions energy: -276.920 where: short stacking energy: -114.690 Base-Backbone interact. energy: -1.181 local terms energy: -120.099807 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -15.896 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: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -268.586061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.586061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.586061 (E_RNA) where: Base-Base interactions energy: -161.523 where: short stacking energy: -94.069 Base-Backbone interact. energy: -0.437 local terms energy: -107.975042 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -266.366807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.366807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.366807 (E_RNA) where: Base-Base interactions energy: -149.938 where: short stacking energy: -87.556 Base-Backbone interact. energy: 1.316 local terms energy: -117.744896 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -24.605 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -231.735824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.735824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.735824 (E_RNA) where: Base-Base interactions energy: -125.450 where: short stacking energy: -73.331 Base-Backbone interact. energy: -0.048 local terms energy: -107.489410 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -235.021594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.021594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.021594 (E_RNA) where: Base-Base interactions energy: -128.655 where: short stacking energy: -69.716 Base-Backbone interact. energy: 0.078 local terms energy: -106.445042 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -16.475 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -380.803265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.803265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.803265 (E_RNA) where: Base-Base interactions energy: -272.144 where: short stacking energy: -95.563 Base-Backbone interact. energy: -0.154 local terms energy: -108.505827 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -136.756396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.756396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.756396 (E_RNA) where: Base-Base interactions energy: -51.619 where: short stacking energy: -43.311 Base-Backbone interact. energy: 0.401 local terms energy: -87.825499 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -14.629 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: 2.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -181.110265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.110265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.110265 (E_RNA) where: Base-Base interactions energy: -102.465 where: short stacking energy: -59.890 Base-Backbone interact. energy: 0.383 local terms energy: -79.028099 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -10.463 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -134.611622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.611622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.611622 (E_RNA) where: Base-Base interactions energy: -44.598 where: short stacking energy: -42.321 Base-Backbone interact. energy: -0.535 local terms energy: -89.478260 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -117.141775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.141775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.141775 (E_RNA) where: Base-Base interactions energy: -35.121 where: short stacking energy: -27.703 Base-Backbone interact. energy: 0.048 local terms energy: -82.068429 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -412.705387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.705387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.705387 (E_RNA) where: Base-Base interactions energy: -289.493 where: short stacking energy: -105.385 Base-Backbone interact. energy: -0.600 local terms energy: -122.612733 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -284.339667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.339667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.339667 (E_RNA) where: Base-Base interactions energy: -184.075 where: short stacking energy: -81.701 Base-Backbone interact. energy: -0.399 local terms energy: -99.866539 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -17.774 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: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -264.296214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.296214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.296214 (E_RNA) where: Base-Base interactions energy: -147.991 where: short stacking energy: -91.648 Base-Backbone interact. energy: -0.172 local terms energy: -116.133677 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -24.106 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: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -277.099191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.099191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.099191 (E_RNA) where: Base-Base interactions energy: -174.145 where: short stacking energy: -89.917 Base-Backbone interact. energy: -0.207 local terms energy: -102.747454 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -426.091759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.091759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.091759 (E_RNA) where: Base-Base interactions energy: -309.186 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.054 local terms energy: -116.851821 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -30.922 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -201.312548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.312548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.312548 (E_RNA) where: Base-Base interactions energy: -106.876 where: short stacking energy: -58.410 Base-Backbone interact. energy: 2.045 local terms energy: -96.481746 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -217.434592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.434592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.434592 (E_RNA) where: Base-Base interactions energy: -129.373 where: short stacking energy: -66.629 Base-Backbone interact. energy: -0.083 local terms energy: -87.979353 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -147.906933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.906933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.906933 (E_RNA) where: Base-Base interactions energy: -60.980 where: short stacking energy: -44.696 Base-Backbone interact. energy: -0.212 local terms energy: -86.714465 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -127.434726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.434726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.434726 (E_RNA) where: Base-Base interactions energy: -52.336 where: short stacking energy: -37.014 Base-Backbone interact. energy: -0.533 local terms energy: -74.565346 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -119.879789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.879789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.879789 (E_RNA) where: Base-Base interactions energy: -59.486 where: short stacking energy: -30.278 Base-Backbone interact. energy: -0.633 local terms energy: -59.917610 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -8.311 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: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -433.038777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.038777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.038777 (E_RNA) where: Base-Base interactions energy: -307.780 where: short stacking energy: -120.427 Base-Backbone interact. energy: -0.163 local terms energy: -125.095983 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -31.633 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: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -282.387647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.387647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.387647 (E_RNA) where: Base-Base interactions energy: -164.875 where: short stacking energy: -82.376 Base-Backbone interact. energy: -0.260 local terms energy: -118.129459 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -288.667609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.667609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.667609 (E_RNA) where: Base-Base interactions energy: -177.351 where: short stacking energy: -94.812 Base-Backbone interact. energy: -0.773 local terms energy: -110.543729 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -445.457703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.457703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.457703 (E_RNA) where: Base-Base interactions energy: -325.092 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.134 local terms energy: -121.011556 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -305.810789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.810789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.810789 (E_RNA) where: Base-Base interactions energy: -211.213 where: short stacking energy: -79.901 Base-Backbone interact. energy: 2.260 local terms energy: -96.857511 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -14.752 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -244.640911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.640911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.640911 (E_RNA) where: Base-Base interactions energy: -143.737 where: short stacking energy: -67.840 Base-Backbone interact. energy: -0.393 local terms energy: -100.511450 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -16.542 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: 7 Temperature: 1.200000 Total energy: -189.919781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.919781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.919781 (E_RNA) where: Base-Base interactions energy: -101.447 where: short stacking energy: -54.452 Base-Backbone interact. energy: -0.248 local terms energy: -88.225215 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -159.594793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.594793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.594793 (E_RNA) where: Base-Base interactions energy: -61.121 where: short stacking energy: -46.027 Base-Backbone interact. energy: -0.637 local terms energy: -97.837187 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -126.219666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.219666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.219666 (E_RNA) where: Base-Base interactions energy: -39.217 where: short stacking energy: -31.855 Base-Backbone interact. energy: 0.748 local terms energy: -88.581996 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -137.756861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.756861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.756861 (E_RNA) where: Base-Base interactions energy: -62.664 where: short stacking energy: -27.105 Base-Backbone interact. energy: -0.478 local terms energy: -74.614639 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -0.482 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: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -467.462236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.462236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.462236 (E_RNA) where: Base-Base interactions energy: -328.912 where: short stacking energy: -135.069 Base-Backbone interact. energy: 0.530 local terms energy: -139.080379 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -308.016549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.016549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.016549 (E_RNA) where: Base-Base interactions energy: -192.590 where: short stacking energy: -103.292 Base-Backbone interact. energy: -0.499 local terms energy: -114.927749 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -446.110753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.110753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.110753 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -120.671 Base-Backbone interact. energy: -0.007 local terms energy: -128.059618 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -285.349351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.349351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.349351 (E_RNA) where: Base-Base interactions energy: -172.389 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.526 local terms energy: -112.434261 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -23.277 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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -318.072651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.072651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.072651 (E_RNA) where: Base-Base interactions energy: -206.956 where: short stacking energy: -83.366 Base-Backbone interact. energy: -0.039 local terms energy: -111.078052 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -248.646697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.646697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.646697 (E_RNA) where: Base-Base interactions energy: -138.768 where: short stacking energy: -77.037 Base-Backbone interact. energy: -0.930 local terms energy: -108.948511 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -207.520625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.520625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.520625 (E_RNA) where: Base-Base interactions energy: -105.120 where: short stacking energy: -55.271 Base-Backbone interact. energy: -0.332 local terms energy: -102.068670 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -16.514 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: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -141.605069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.605069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.605069 (E_RNA) where: Base-Base interactions energy: -56.001 where: short stacking energy: -40.685 Base-Backbone interact. energy: -0.700 local terms energy: -84.903324 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -130.630944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.630944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.630944 (E_RNA) where: Base-Base interactions energy: -45.996 where: short stacking energy: -28.317 Base-Backbone interact. energy: -0.457 local terms energy: -84.178642 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -10.158 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: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -123.448777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.448777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.448777 (E_RNA) where: Base-Base interactions energy: -48.073 where: short stacking energy: -34.794 Base-Backbone interact. energy: -1.645 local terms energy: -76.618473 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -13.319 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: 2.888 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -458.042366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.042366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.042366 (E_RNA) where: Base-Base interactions energy: -329.890 where: short stacking energy: -128.698 Base-Backbone interact. energy: 0.804 local terms energy: -128.956231 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -460.161325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.161325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.161325 (E_RNA) where: Base-Base interactions energy: -318.814 where: short stacking energy: -124.467 Base-Backbone interact. energy: -0.970 local terms energy: -140.376807 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -321.243947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.243947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.243947 (E_RNA) where: Base-Base interactions energy: -197.749 where: short stacking energy: -106.742 Base-Backbone interact. energy: 0.098 local terms energy: -123.592050 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -387.497493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.497493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.497493 (E_RNA) where: Base-Base interactions energy: -268.897 where: short stacking energy: -105.907 Base-Backbone interact. energy: 0.272 local terms energy: -118.871684 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -246.869778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.869778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.869778 (E_RNA) where: Base-Base interactions energy: -157.632 where: short stacking energy: -86.579 Base-Backbone interact. energy: -1.132 local terms energy: -88.106221 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -241.045763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.045763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.045763 (E_RNA) where: Base-Base interactions energy: -134.552 where: short stacking energy: -74.759 Base-Backbone interact. energy: -0.116 local terms energy: -106.378382 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -192.682003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.682003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.682003 (E_RNA) where: Base-Base interactions energy: -94.784 where: short stacking energy: -51.191 Base-Backbone interact. energy: -1.535 local terms energy: -96.363568 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -132.244801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.244801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.244801 (E_RNA) where: Base-Base interactions energy: -58.828 where: short stacking energy: -28.080 Base-Backbone interact. energy: -1.659 local terms energy: -71.758074 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: 6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -156.975632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.975632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.975632 (E_RNA) where: Base-Base interactions energy: -87.775 where: short stacking energy: -40.522 Base-Backbone interact. energy: -0.326 local terms energy: -69.358474 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -122.212061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.212061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.212061 (E_RNA) where: Base-Base interactions energy: -48.875 where: short stacking energy: -34.273 Base-Backbone interact. energy: -0.930 local terms energy: -72.407032 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: 0.455 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: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -482.931742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.931742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.931742 (E_RNA) where: Base-Base interactions energy: -334.821 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.731 local terms energy: -147.380115 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -39.511 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: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -458.028038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.028038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.028038 (E_RNA) where: Base-Base interactions energy: -324.319 where: short stacking energy: -120.737 Base-Backbone interact. energy: -0.010 local terms energy: -133.699558 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -30.476 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: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -405.348373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.348373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.348373 (E_RNA) where: Base-Base interactions energy: -281.586 where: short stacking energy: -105.454 Base-Backbone interact. energy: -0.734 local terms energy: -123.027912 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -25.141 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -295.238891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.238891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.238891 (E_RNA) where: Base-Base interactions energy: -181.985 where: short stacking energy: -96.121 Base-Backbone interact. energy: 3.623 local terms energy: -116.876648 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -11.965 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: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -268.139719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.139719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.139719 (E_RNA) where: Base-Base interactions energy: -162.773 where: short stacking energy: -79.141 Base-Backbone interact. energy: -0.215 local terms energy: -105.151746 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -220.535684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.535684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.535684 (E_RNA) where: Base-Base interactions energy: -117.761 where: short stacking energy: -52.350 Base-Backbone interact. energy: -0.222 local terms energy: -102.553224 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -11.798 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: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -188.984383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.984383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.984383 (E_RNA) where: Base-Base interactions energy: -93.561 where: short stacking energy: -60.774 Base-Backbone interact. energy: -0.566 local terms energy: -94.856826 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -159.511126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.511126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.511126 (E_RNA) where: Base-Base interactions energy: -70.187 where: short stacking energy: -46.915 Base-Backbone interact. energy: -0.327 local terms energy: -88.996449 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: 1.521 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: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -131.519088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.519088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.519088 (E_RNA) where: Base-Base interactions energy: -59.071 where: short stacking energy: -42.565 Base-Backbone interact. energy: -0.277 local terms energy: -72.171397 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -14.753 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -153.914943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.914943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.914943 (E_RNA) where: Base-Base interactions energy: -78.156 where: short stacking energy: -42.537 Base-Backbone interact. energy: 0.271 local terms energy: -76.029852 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: 4.575 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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -474.160531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.160531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.160531 (E_RNA) where: Base-Base interactions energy: -338.662 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.512 local terms energy: -134.987282 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -38.353 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: 11 Temperature: 0.950000 Total energy: -464.331266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.331266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.331266 (E_RNA) where: Base-Base interactions energy: -339.141 where: short stacking energy: -129.842 Base-Backbone interact. energy: -0.012 local terms energy: -125.178133 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -407.614679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.614679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.614679 (E_RNA) where: Base-Base interactions energy: -292.248 where: short stacking energy: -111.568 Base-Backbone interact. energy: 0.116 local terms energy: -115.482675 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -28.744 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: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -300.528014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.528014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.528014 (E_RNA) where: Base-Base interactions energy: -187.334 where: short stacking energy: -86.437 Base-Backbone interact. energy: -0.035 local terms energy: -113.158761 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -239.319986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.319986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.319986 (E_RNA) where: Base-Base interactions energy: -140.285 where: short stacking energy: -70.355 Base-Backbone interact. energy: -0.274 local terms energy: -98.760889 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -14.805 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: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -198.623594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.623594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.623594 (E_RNA) where: Base-Base interactions energy: -110.323 where: short stacking energy: -59.197 Base-Backbone interact. energy: 0.865 local terms energy: -89.166084 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -16.631 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -176.267693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.267693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.267693 (E_RNA) where: Base-Base interactions energy: -88.080 where: short stacking energy: -64.898 Base-Backbone interact. energy: 0.315 local terms energy: -88.502668 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -137.932175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.932175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.932175 (E_RNA) where: Base-Base interactions energy: -70.311 where: short stacking energy: -48.927 Base-Backbone interact. energy: 0.299 local terms energy: -68.601689 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -7.282 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -141.297255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.297255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.297255 (E_RNA) where: Base-Base interactions energy: -56.049 where: short stacking energy: -43.300 Base-Backbone interact. energy: -0.266 local terms energy: -84.983065 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -10.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -138.062230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.062230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.062230 (E_RNA) where: Base-Base interactions energy: -69.893 where: short stacking energy: -42.552 Base-Backbone interact. energy: 3.228 local terms energy: -73.097755 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -475.389224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.389224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.389224 (E_RNA) where: Base-Base interactions energy: -343.220 where: short stacking energy: -125.659 Base-Backbone interact. energy: -0.026 local terms energy: -132.143161 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -34.002 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -468.695679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.695679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.695679 (E_RNA) where: Base-Base interactions energy: -330.370 where: short stacking energy: -129.550 Base-Backbone interact. energy: 1.545 local terms energy: -139.870094 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -38.231 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: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -422.145797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.145797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.145797 (E_RNA) where: Base-Base interactions energy: -316.336 where: short stacking energy: -114.712 Base-Backbone interact. energy: 0.760 local terms energy: -106.569776 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -322.401237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.401237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.401237 (E_RNA) where: Base-Base interactions energy: -201.880 where: short stacking energy: -93.880 Base-Backbone interact. energy: -0.286 local terms energy: -120.234793 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -15.709 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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -244.143532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.143532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.143532 (E_RNA) where: Base-Base interactions energy: -148.648 where: short stacking energy: -69.127 Base-Backbone interact. energy: -0.316 local terms energy: -95.245416 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -222.392090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.392090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.392090 (E_RNA) where: Base-Base interactions energy: -129.787 where: short stacking energy: -67.511 Base-Backbone interact. energy: -1.645 local terms energy: -92.337132 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -156.328965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.328965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.328965 (E_RNA) where: Base-Base interactions energy: -70.290 where: short stacking energy: -44.699 Base-Backbone interact. energy: -0.519 local terms energy: -86.390510 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -143.143174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.143174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.143174 (E_RNA) where: Base-Base interactions energy: -69.341 where: short stacking energy: -45.949 Base-Backbone interact. energy: -1.073 local terms energy: -72.729302 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -124.426131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.426131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.426131 (E_RNA) where: Base-Base interactions energy: -50.385 where: short stacking energy: -22.866 Base-Backbone interact. energy: 0.247 local terms energy: -74.288106 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: 6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -120.205807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.205807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.205807 (E_RNA) where: Base-Base interactions energy: -39.840 where: short stacking energy: -39.830 Base-Backbone interact. energy: -0.917 local terms energy: -79.448553 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -8.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -477.788772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.788772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.788772 (E_RNA) where: Base-Base interactions energy: -336.977 where: short stacking energy: -131.031 Base-Backbone interact. energy: -0.010 local terms energy: -140.801302 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -467.603542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.603542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.603542 (E_RNA) where: Base-Base interactions energy: -333.027 where: short stacking energy: -137.712 Base-Backbone interact. energy: 0.219 local terms energy: -134.795745 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -442.409456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.409456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.409456 (E_RNA) where: Base-Base interactions energy: -313.643 where: short stacking energy: -114.102 Base-Backbone interact. energy: -0.499 local terms energy: -128.267301 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -326.718835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.718835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.718835 (E_RNA) where: Base-Base interactions energy: -216.898 where: short stacking energy: -101.107 Base-Backbone interact. energy: -0.984 local terms energy: -108.836880 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -266.580302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.580302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.580302 (E_RNA) where: Base-Base interactions energy: -152.610 where: short stacking energy: -81.635 Base-Backbone interact. energy: -0.812 local terms energy: -114.598038 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -241.245517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.245517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.245517 (E_RNA) where: Base-Base interactions energy: -143.856 where: short stacking energy: -68.361 Base-Backbone interact. energy: 0.552 local terms energy: -97.941440 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -141.037723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.037723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.037723 (E_RNA) where: Base-Base interactions energy: -55.804 where: short stacking energy: -45.813 Base-Backbone interact. energy: -0.568 local terms energy: -85.233789 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -149.556602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.556602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.556602 (E_RNA) where: Base-Base interactions energy: -62.003 where: short stacking energy: -53.247 Base-Backbone interact. energy: -0.072 local terms energy: -87.481305 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -157.064511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.064511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.064511 (E_RNA) where: Base-Base interactions energy: -71.167 where: short stacking energy: -41.515 Base-Backbone interact. energy: -0.688 local terms energy: -85.209276 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -7.945 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: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -197.592895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.592895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.592895 (E_RNA) where: Base-Base interactions energy: -123.157 where: short stacking energy: -55.439 Base-Backbone interact. energy: 0.013 local terms energy: -74.930618 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -487.761898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.761898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.761898 (E_RNA) where: Base-Base interactions energy: -338.442 where: short stacking energy: -133.132 Base-Backbone interact. energy: -0.248 local terms energy: -149.325289 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -466.381214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.381214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.381214 (E_RNA) where: Base-Base interactions energy: -335.236 where: short stacking energy: -119.769 Base-Backbone interact. energy: -0.174 local terms energy: -130.971885 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -435.662516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.662516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.662516 (E_RNA) where: Base-Base interactions energy: -327.515 where: short stacking energy: -119.604 Base-Backbone interact. energy: 2.264 local terms energy: -110.411515 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -292.678610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.678610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.678610 (E_RNA) where: Base-Base interactions energy: -201.254 where: short stacking energy: -86.194 Base-Backbone interact. energy: -0.202 local terms energy: -91.222864 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -269.447448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.447448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.447448 (E_RNA) where: Base-Base interactions energy: -164.812 where: short stacking energy: -79.991 Base-Backbone interact. energy: -0.245 local terms energy: -104.772552 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -214.824736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.824736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.824736 (E_RNA) where: Base-Base interactions energy: -110.030 where: short stacking energy: -62.732 Base-Backbone interact. energy: -0.450 local terms energy: -104.345036 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -11.893 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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -138.022392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.022392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.022392 (E_RNA) where: Base-Base interactions energy: -58.869 where: short stacking energy: -42.999 Base-Backbone interact. energy: -1.390 local terms energy: -77.763640 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -3.429 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: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -133.931696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.931696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.931696 (E_RNA) where: Base-Base interactions energy: -54.691 where: short stacking energy: -27.749 Base-Backbone interact. energy: -0.856 local terms energy: -78.384227 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -11.475 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -194.604294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.604294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.604294 (E_RNA) where: Base-Base interactions energy: -118.449 where: short stacking energy: -52.868 Base-Backbone interact. energy: -0.199 local terms energy: -80.826170 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.869 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -128.556210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.556210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.556210 (E_RNA) where: Base-Base interactions energy: -45.289 where: short stacking energy: -38.973 Base-Backbone interact. energy: 0.138 local terms energy: -83.410694 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -487.228839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.228839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.228839 (E_RNA) where: Base-Base interactions energy: -344.482 where: short stacking energy: -142.211 Base-Backbone interact. energy: -0.064 local terms energy: -142.683196 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -21.061 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: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -470.568515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.568515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.568515 (E_RNA) where: Base-Base interactions energy: -333.677 where: short stacking energy: -123.153 Base-Backbone interact. energy: -0.143 local terms energy: -136.749038 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -33.733 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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -452.703157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.703157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.703157 (E_RNA) where: Base-Base interactions energy: -325.387 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.595 local terms energy: -126.721701 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -27.878 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: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -293.885955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.885955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.885955 (E_RNA) where: Base-Base interactions energy: -177.386 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.985 local terms energy: -115.514766 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -20.287 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: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -326.122956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.122956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.122956 (E_RNA) where: Base-Base interactions energy: -223.642 where: short stacking energy: -83.826 Base-Backbone interact. energy: -0.662 local terms energy: -101.818989 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -217.216208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.216208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.216208 (E_RNA) where: Base-Base interactions energy: -115.844 where: short stacking energy: -61.637 Base-Backbone interact. energy: -0.970 local terms energy: -100.402568 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -16.076 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -158.439879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.439879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.439879 (E_RNA) where: Base-Base interactions energy: -60.569 where: short stacking energy: -57.343 Base-Backbone interact. energy: -0.880 local terms energy: -96.991109 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -225.566316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.566316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.566316 (E_RNA) where: Base-Base interactions energy: -140.459 where: short stacking energy: -69.744 Base-Backbone interact. energy: 1.172 local terms energy: -86.279132 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: 1.587 tors. eta vs tors. theta energy: -18.007 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: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -134.625594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.625594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.625594 (E_RNA) where: Base-Base interactions energy: -59.822 where: short stacking energy: -48.280 Base-Backbone interact. energy: -0.692 local terms energy: -74.111797 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -111.598846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.598846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.598846 (E_RNA) where: Base-Base interactions energy: -33.712 where: short stacking energy: -34.014 Base-Backbone interact. energy: -0.186 local terms energy: -77.701611 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -10.202 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: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -480.719997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.719997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.719997 (E_RNA) where: Base-Base interactions energy: -339.414 where: short stacking energy: -133.862 Base-Backbone interact. energy: 0.291 local terms energy: -142.184050 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -471.974511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.974511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.974511 (E_RNA) where: Base-Base interactions energy: -347.180 where: short stacking energy: -130.655 Base-Backbone interact. energy: 0.097 local terms energy: -124.891391 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -460.160009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.160009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.160009 (E_RNA) where: Base-Base interactions energy: -336.101 where: short stacking energy: -122.479 Base-Backbone interact. energy: -0.658 local terms energy: -123.400798 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -26.305 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: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -307.071827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.071827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.071827 (E_RNA) where: Base-Base interactions energy: -187.408 where: short stacking energy: -112.237 Base-Backbone interact. energy: -0.343 local terms energy: -119.322451 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -334.033315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.033315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.033315 (E_RNA) where: Base-Base interactions energy: -214.366 where: short stacking energy: -85.018 Base-Backbone interact. energy: -1.613 local terms energy: -118.054989 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -188.267703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.267703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.267703 (E_RNA) where: Base-Base interactions energy: -93.386 where: short stacking energy: -57.961 Base-Backbone interact. energy: -0.358 local terms energy: -94.523511 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -16.180 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -225.217679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.217679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.217679 (E_RNA) where: Base-Base interactions energy: -122.991 where: short stacking energy: -64.280 Base-Backbone interact. energy: -0.490 local terms energy: -102.266961 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -137.399289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.399289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.399289 (E_RNA) where: Base-Base interactions energy: -64.674 where: short stacking energy: -37.473 Base-Backbone interact. energy: 0.099 local terms energy: -72.824372 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -129.112586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.112586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.112586 (E_RNA) where: Base-Base interactions energy: -52.328 where: short stacking energy: -44.736 Base-Backbone interact. energy: -0.440 local terms energy: -76.639952 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -7.868 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: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -139.811004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.811004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.811004 (E_RNA) where: Base-Base interactions energy: -61.633 where: short stacking energy: -34.695 Base-Backbone interact. energy: -0.259 local terms energy: -77.919480 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -3.660 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: 17 Temperature: 0.900000 Total energy: -476.701456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.701456 (E_RNA) where: Base-Base interactions energy: -335.448 where: short stacking energy: -135.064 Base-Backbone interact. energy: -0.986 local terms energy: -140.267403 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -480.258964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.258964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.258964 (E_RNA) where: Base-Base interactions energy: -354.174 where: short stacking energy: -128.640 Base-Backbone interact. energy: 0.122 local terms energy: -126.206193 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -486.118074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.118074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.118074 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -132.690 Base-Backbone interact. energy: 0.814 local terms energy: -128.670136 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -375.640122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.640122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.640122 (E_RNA) where: Base-Base interactions energy: -259.382 where: short stacking energy: -110.638 Base-Backbone interact. energy: -0.509 local terms energy: -115.749762 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -287.521921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.521921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.521921 (E_RNA) where: Base-Base interactions energy: -174.211 where: short stacking energy: -85.354 Base-Backbone interact. energy: 0.543 local terms energy: -114.035445 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -246.161552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.161552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.161552 (E_RNA) where: Base-Base interactions energy: -148.698 where: short stacking energy: -73.762 Base-Backbone interact. energy: -1.629 local terms energy: -95.834779 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -182.900248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.900248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.900248 (E_RNA) where: Base-Base interactions energy: -101.526 where: short stacking energy: -51.726 Base-Backbone interact. energy: -1.438 local terms energy: -81.443843 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -18.296 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: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -143.929697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.929697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.929697 (E_RNA) where: Base-Base interactions energy: -72.345 where: short stacking energy: -45.208 Base-Backbone interact. energy: -0.302 local terms energy: -71.282980 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -115.795212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.795212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.795212 (E_RNA) where: Base-Base interactions energy: -43.248 where: short stacking energy: -40.849 Base-Backbone interact. energy: 1.537 local terms energy: -74.084079 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -12.698 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: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -112.223659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.223659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.223659 (E_RNA) where: Base-Base interactions energy: -38.105 where: short stacking energy: -34.121 Base-Backbone interact. energy: -0.832 local terms energy: -73.286477 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: 3.217 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: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -479.754617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.754617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.754617 (E_RNA) where: Base-Base interactions energy: -358.511 where: short stacking energy: -130.764 Base-Backbone interact. energy: 1.116 local terms energy: -123.201989 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -472.299325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.299325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.299325 (E_RNA) where: Base-Base interactions energy: -326.755 where: short stacking energy: -127.323 Base-Backbone interact. energy: -0.858 local terms energy: -144.685416 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -477.267762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.267762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.267762 (E_RNA) where: Base-Base interactions energy: -353.742 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.059 local terms energy: -123.467012 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -361.213308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.213308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.213308 (E_RNA) where: Base-Base interactions energy: -255.826 where: short stacking energy: -103.316 Base-Backbone interact. energy: -0.816 local terms energy: -104.571185 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -13.655 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -293.394396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.394396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.394396 (E_RNA) where: Base-Base interactions energy: -184.246 where: short stacking energy: -92.797 Base-Backbone interact. energy: -1.014 local terms energy: -108.134930 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -25.060 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: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -244.244703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.244703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.244703 (E_RNA) where: Base-Base interactions energy: -146.432 where: short stacking energy: -77.686 Base-Backbone interact. energy: -0.109 local terms energy: -97.703489 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -11.180 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: 18 Temperature: 1.200000 Total energy: -148.649790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.649790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.649790 (E_RNA) where: Base-Base interactions energy: -63.575 where: short stacking energy: -35.727 Base-Backbone interact. energy: -0.461 local terms energy: -84.613288 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -11.329 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: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -164.989766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.989766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.989766 (E_RNA) where: Base-Base interactions energy: -83.047 where: short stacking energy: -42.865 Base-Backbone interact. energy: -0.487 local terms energy: -81.456212 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -121.857607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.857607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.857607 (E_RNA) where: Base-Base interactions energy: -34.814 where: short stacking energy: -32.085 Base-Backbone interact. energy: -0.125 local terms energy: -86.917805 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -115.824157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.824157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.824157 (E_RNA) where: Base-Base interactions energy: -45.686 where: short stacking energy: -41.242 Base-Backbone interact. energy: -0.256 local terms energy: -69.882542 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: 2.775 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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -484.243196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.243196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.243196 (E_RNA) where: Base-Base interactions energy: -350.115 where: short stacking energy: -128.159 Base-Backbone interact. energy: -0.132 local terms energy: -134.753176 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -503.253200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.253200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.253200 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -131.934 Base-Backbone interact. energy: -0.008 local terms energy: -138.363800 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -457.851778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.851778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.851778 (E_RNA) where: Base-Base interactions energy: -325.855 where: short stacking energy: -119.666 Base-Backbone interact. energy: -0.033 local terms energy: -131.964236 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -372.446493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.446493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.446493 (E_RNA) where: Base-Base interactions energy: -257.952 where: short stacking energy: -101.302 Base-Backbone interact. energy: -0.485 local terms energy: -114.009426 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -299.500753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.500753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.500753 (E_RNA) where: Base-Base interactions energy: -181.527 where: short stacking energy: -82.807 Base-Backbone interact. energy: -0.607 local terms energy: -117.366862 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -21.655 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: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -277.782098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.782098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.782098 (E_RNA) where: Base-Base interactions energy: -164.639 where: short stacking energy: -78.924 Base-Backbone interact. energy: -0.128 local terms energy: -113.015189 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -146.192601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.192601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.192601 (E_RNA) where: Base-Base interactions energy: -57.211 where: short stacking energy: -53.920 Base-Backbone interact. energy: -1.165 local terms energy: -87.815902 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -129.941403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.941403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.941403 (E_RNA) where: Base-Base interactions energy: -47.161 where: short stacking energy: -37.863 Base-Backbone interact. energy: 0.342 local terms energy: -83.122539 where: bonds (distance) C4'-P energy: -8.631 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -4.583 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: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -113.809150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.809150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.809150 (E_RNA) where: Base-Base interactions energy: -39.496 where: short stacking energy: -31.904 Base-Backbone interact. energy: -0.642 local terms energy: -73.671143 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: 3.563 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: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -113.646214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.646214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.646214 (E_RNA) where: Base-Base interactions energy: -39.134 where: short stacking energy: -13.702 Base-Backbone interact. energy: 0.178 local terms energy: -74.689596 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -11.067 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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -505.258274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.258274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.258274 (E_RNA) where: Base-Base interactions energy: -364.452 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.003 local terms energy: -140.802978 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -36.391 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -490.141742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.141742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.141742 (E_RNA) where: Base-Base interactions energy: -356.395 where: short stacking energy: -132.125 Base-Backbone interact. energy: -0.035 local terms energy: -133.748656 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -459.229738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.229738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.229738 (E_RNA) where: Base-Base interactions energy: -321.312 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.730 local terms energy: -137.187791 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -376.787850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.787850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.787850 (E_RNA) where: Base-Base interactions energy: -260.932 where: short stacking energy: -103.945 Base-Backbone interact. energy: -0.649 local terms energy: -115.207049 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -288.408118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.408118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.408118 (E_RNA) where: Base-Base interactions energy: -180.623 where: short stacking energy: -93.791 Base-Backbone interact. energy: 0.455 local terms energy: -108.240261 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -25.497 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: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -279.506972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.506972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.506972 (E_RNA) where: Base-Base interactions energy: -188.879 where: short stacking energy: -72.769 Base-Backbone interact. energy: -0.217 local terms energy: -90.410246 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -158.076637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.076637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076637 (E_RNA) where: Base-Base interactions energy: -91.830 where: short stacking energy: -28.734 Base-Backbone interact. energy: -0.420 local terms energy: -67.550122 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -14.365 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: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -121.921082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.921082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.921082 (E_RNA) where: Base-Base interactions energy: -43.749 where: short stacking energy: -36.853 Base-Backbone interact. energy: -0.332 local terms energy: -77.839139 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -11.340 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: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -129.147583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.147583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.147583 (E_RNA) where: Base-Base interactions energy: -47.222 where: short stacking energy: -43.455 Base-Backbone interact. energy: -1.043 local terms energy: -80.882796 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -132.406678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.406678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.406678 (E_RNA) where: Base-Base interactions energy: -56.472 where: short stacking energy: -41.020 Base-Backbone interact. energy: 0.792 local terms energy: -76.726006 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -499.457587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.457587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.457587 (E_RNA) where: Base-Base interactions energy: -371.431 where: short stacking energy: -139.115 Base-Backbone interact. energy: -0.049 local terms energy: -127.977945 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -36.637 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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -496.283917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.283917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.283917 (E_RNA) where: Base-Base interactions energy: -359.598 where: short stacking energy: -131.795 Base-Backbone interact. energy: 0.135 local terms energy: -136.945583 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -470.717855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.717855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.717855 (E_RNA) where: Base-Base interactions energy: -338.853 where: short stacking energy: -133.425 Base-Backbone interact. energy: -1.412 local terms energy: -130.453454 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -37.375 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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -370.945819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.945819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.945819 (E_RNA) where: Base-Base interactions energy: -258.702 where: short stacking energy: -98.490 Base-Backbone interact. energy: -0.483 local terms energy: -112.034882 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -273.493207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.493207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.493207 (E_RNA) where: Base-Base interactions energy: -168.468 where: short stacking energy: -89.520 Base-Backbone interact. energy: -0.247 local terms energy: -104.779085 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -280.291334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.291334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.291334 (E_RNA) where: Base-Base interactions energy: -170.155 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.618 local terms energy: -109.554555 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -179.438670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.438670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.438670 (E_RNA) where: Base-Base interactions energy: -91.364 where: short stacking energy: -39.215 Base-Backbone interact. energy: -1.284 local terms energy: -87.069818 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.638 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: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -171.550968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.550968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.550968 (E_RNA) where: Base-Base interactions energy: -79.861 where: short stacking energy: -40.774 Base-Backbone interact. energy: -0.230 local terms energy: -91.460323 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -116.109751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.109751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.109751 (E_RNA) where: Base-Base interactions energy: -42.549 where: short stacking energy: -27.204 Base-Backbone interact. energy: -1.019 local terms energy: -72.542133 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: 0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -128.772890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.772890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.772890 (E_RNA) where: Base-Base interactions energy: -49.855 where: short stacking energy: -47.172 Base-Backbone interact. energy: -0.296 local terms energy: -78.622306 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -504.401737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.401737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.401737 (E_RNA) where: Base-Base interactions energy: -369.377 where: short stacking energy: -138.432 Base-Backbone interact. energy: -0.013 local terms energy: -135.011917 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -475.112968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.112968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.112968 (E_RNA) where: Base-Base interactions energy: -343.277 where: short stacking energy: -123.725 Base-Backbone interact. energy: 0.335 local terms energy: -132.171899 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -463.394645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.394645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.394645 (E_RNA) where: Base-Base interactions energy: -330.300 where: short stacking energy: -126.033 Base-Backbone interact. energy: -1.279 local terms energy: -131.815017 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -36.688 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: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -369.213348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.213348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.213348 (E_RNA) where: Base-Base interactions energy: -248.549 where: short stacking energy: -96.696 Base-Backbone interact. energy: -0.568 local terms energy: -120.801359 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -313.647657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.647657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.647657 (E_RNA) where: Base-Base interactions energy: -192.752 where: short stacking energy: -99.320 Base-Backbone interact. energy: -0.828 local terms energy: -120.068210 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -296.016803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.016803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.016803 (E_RNA) where: Base-Base interactions energy: -188.811 where: short stacking energy: -81.492 Base-Backbone interact. energy: -1.405 local terms energy: -105.800460 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -23.432 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: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -213.972453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.972453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.972453 (E_RNA) where: Base-Base interactions energy: -121.864 where: short stacking energy: -57.461 Base-Backbone interact. energy: -0.134 local terms energy: -91.974335 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -6.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -155.651737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.651737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.651737 (E_RNA) where: Base-Base interactions energy: -85.186 where: short stacking energy: -44.495 Base-Backbone interact. energy: 0.932 local terms energy: -71.397654 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -129.055323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.055323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.055323 (E_RNA) where: Base-Base interactions energy: -46.728 where: short stacking energy: -23.176 Base-Backbone interact. energy: -0.427 local terms energy: -82.156248 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -110.425462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.425462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.425462 (E_RNA) where: Base-Base interactions energy: -40.054 where: short stacking energy: -37.750 Base-Backbone interact. energy: -0.341 local terms energy: -70.030662 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: 1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -486.472308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.472308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.472308 (E_RNA) where: Base-Base interactions energy: -359.153 where: short stacking energy: -137.391 Base-Backbone interact. energy: -0.011 local terms energy: -127.308888 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -37.379 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: 23 Temperature: 0.950000 Total energy: -490.275855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.275855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.275855 (E_RNA) where: Base-Base interactions energy: -360.157 where: short stacking energy: -138.609 Base-Backbone interact. energy: -0.302 local terms energy: -129.816790 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -451.460040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.460040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.460040 (E_RNA) where: Base-Base interactions energy: -323.485 where: short stacking energy: -121.827 Base-Backbone interact. energy: -0.627 local terms energy: -127.348214 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -391.639539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.639539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.639539 (E_RNA) where: Base-Base interactions energy: -277.026 where: short stacking energy: -98.708 Base-Backbone interact. energy: -1.577 local terms energy: -113.036054 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -28.669 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: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -321.915124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.915124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.915124 (E_RNA) where: Base-Base interactions energy: -202.173 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.004 local terms energy: -119.738291 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -327.774216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.774216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.774216 (E_RNA) where: Base-Base interactions energy: -218.067 where: short stacking energy: -88.703 Base-Backbone interact. energy: -0.447 local terms energy: -109.259918 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -15.185 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: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -235.417273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.417273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.417273 (E_RNA) where: Base-Base interactions energy: -146.168 where: short stacking energy: -62.271 Base-Backbone interact. energy: -0.498 local terms energy: -88.751415 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -140.006551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.006551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.006551 (E_RNA) where: Base-Base interactions energy: -61.045 where: short stacking energy: -31.908 Base-Backbone interact. energy: 0.375 local terms energy: -79.337270 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -123.212620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.212620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.212620 (E_RNA) where: Base-Base interactions energy: -51.160 where: short stacking energy: -42.625 Base-Backbone interact. energy: -1.704 local terms energy: -70.348766 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -8.432 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: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -123.133073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.133073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.133073 (E_RNA) where: Base-Base interactions energy: -46.334 where: short stacking energy: -17.443 Base-Backbone interact. energy: -0.313 local terms energy: -76.486066 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -502.740388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.740388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.740388 (E_RNA) where: Base-Base interactions energy: -371.480 where: short stacking energy: -141.647 Base-Backbone interact. energy: -0.043 local terms energy: -131.217316 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -491.204093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.204093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.204093 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -135.453 Base-Backbone interact. energy: -0.020 local terms energy: -131.181079 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -39.603 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -439.100078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.100078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.100078 (E_RNA) where: Base-Base interactions energy: -309.435 where: short stacking energy: -110.256 Base-Backbone interact. energy: -1.165 local terms energy: -128.784366 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -388.033704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.033704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.033704 (E_RNA) where: Base-Base interactions energy: -275.036 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.931 local terms energy: -112.067102 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -21.010 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -357.400682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.400682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.400682 (E_RNA) where: Base-Base interactions energy: -247.282 where: short stacking energy: -99.021 Base-Backbone interact. energy: -0.355 local terms energy: -109.763425 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -22.930 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: 24 Temperature: 1.150000 Total energy: -302.735432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.735432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.735432 (E_RNA) where: Base-Base interactions energy: -190.333 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.924 local terms energy: -112.180781 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -247.603262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.603262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.603262 (E_RNA) where: Base-Base interactions energy: -149.312 where: short stacking energy: -74.189 Base-Backbone interact. energy: -2.023 local terms energy: -96.358172 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -146.004378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.004378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.004378 (E_RNA) where: Base-Base interactions energy: -68.639 where: short stacking energy: -38.100 Base-Backbone interact. energy: 2.215 local terms energy: -79.580157 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: 2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -118.338165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.338165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.338165 (E_RNA) where: Base-Base interactions energy: -40.873 where: short stacking energy: -31.112 Base-Backbone interact. energy: -0.021 local terms energy: -77.443878 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -110.780279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.780279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.780279 (E_RNA) where: Base-Base interactions energy: -51.969 where: short stacking energy: -31.312 Base-Backbone interact. energy: -1.168 local terms energy: -57.643786 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -0.208 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -509.252157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.252157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.252157 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.252 local terms energy: -133.530790 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -38.998 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: 25 Temperature: 0.950000 Total energy: -496.813071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.813071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.813071 (E_RNA) where: Base-Base interactions energy: -364.538 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.010 local terms energy: -132.264860 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -449.596861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.596861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.596861 (E_RNA) where: Base-Base interactions energy: -324.743 where: short stacking energy: -111.139 Base-Backbone interact. energy: -0.938 local terms energy: -124.752943 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -395.085575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.085575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.085575 (E_RNA) where: Base-Base interactions energy: -275.876 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.111 local terms energy: -119.098416 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -433.072417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.072417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.072417 (E_RNA) where: Base-Base interactions energy: -326.150 where: short stacking energy: -119.852 Base-Backbone interact. energy: -0.102 local terms energy: -106.867805 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -291.731252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.731252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.731252 (E_RNA) where: Base-Base interactions energy: -181.017 where: short stacking energy: -96.699 Base-Backbone interact. energy: -0.464 local terms energy: -110.250290 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -240.934656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.934656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.934656 (E_RNA) where: Base-Base interactions energy: -145.487 where: short stacking energy: -76.523 Base-Backbone interact. energy: -0.441 local terms energy: -95.007003 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -162.474963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.474963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.474963 (E_RNA) where: Base-Base interactions energy: -93.305 where: short stacking energy: -42.213 Base-Backbone interact. energy: 0.081 local terms energy: -69.250620 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: 1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -138.354486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.354486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.354486 (E_RNA) where: Base-Base interactions energy: -54.683 where: short stacking energy: -42.800 Base-Backbone interact. energy: -0.238 local terms energy: -83.448538 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -117.493822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.493822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.493822 (E_RNA) where: Base-Base interactions energy: -43.243 where: short stacking energy: -34.851 Base-Backbone interact. energy: 0.245 local terms energy: -74.523908 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -510.260661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.260661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.260661 (E_RNA) where: Base-Base interactions energy: -371.792 where: short stacking energy: -143.477 Base-Backbone interact. energy: 2.038 local terms energy: -140.506541 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -502.619867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.619867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.619867 (E_RNA) where: Base-Base interactions energy: -370.642 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.137 local terms energy: -131.840511 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -444.629308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.629308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.629308 (E_RNA) where: Base-Base interactions energy: -309.844 where: short stacking energy: -123.273 Base-Backbone interact. energy: 2.496 local terms energy: -137.281420 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -366.134646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.134646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.134646 (E_RNA) where: Base-Base interactions energy: -247.869 where: short stacking energy: -102.861 Base-Backbone interact. energy: 0.247 local terms energy: -118.512827 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -460.307737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.307737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.307737 (E_RNA) where: Base-Base interactions energy: -330.052 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.094 local terms energy: -130.161693 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -262.384825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.384825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.384825 (E_RNA) where: Base-Base interactions energy: -160.680 where: short stacking energy: -74.351 Base-Backbone interact. energy: -1.386 local terms energy: -100.319073 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -240.704147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.704147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.704147 (E_RNA) where: Base-Base interactions energy: -134.284 where: short stacking energy: -60.119 Base-Backbone interact. energy: -0.252 local terms energy: -106.167505 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -221.712999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.712999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.712999 (E_RNA) where: Base-Base interactions energy: -119.878 where: short stacking energy: -57.711 Base-Backbone interact. energy: -0.232 local terms energy: -101.603137 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -114.040302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.040302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.040302 (E_RNA) where: Base-Base interactions energy: -41.287 where: short stacking energy: -15.547 Base-Backbone interact. energy: -1.912 local terms energy: -70.842037 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: 4.447 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: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -123.693839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.693839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.693839 (E_RNA) where: Base-Base interactions energy: -50.386 where: short stacking energy: -39.405 Base-Backbone interact. energy: 0.953 local terms energy: -74.260192 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -0.862 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: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -508.863918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.863918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.863918 (E_RNA) where: Base-Base interactions energy: -370.174 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.005 local terms energy: -138.684802 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -37.477 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: 27 Temperature: 0.950000 Total energy: -498.132362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.132362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.132362 (E_RNA) where: Base-Base interactions energy: -360.792 where: short stacking energy: -142.825 Base-Backbone interact. energy: -0.012 local terms energy: -137.327827 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -443.155116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.155116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.155116 (E_RNA) where: Base-Base interactions energy: -321.037 where: short stacking energy: -126.989 Base-Backbone interact. energy: 1.593 local terms energy: -123.711654 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -35.956 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: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -477.748963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.748963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.748963 (E_RNA) where: Base-Base interactions energy: -355.998 where: short stacking energy: -136.233 Base-Backbone interact. energy: -0.154 local terms energy: -121.596230 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -344.450797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.450797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.450797 (E_RNA) where: Base-Base interactions energy: -241.055 where: short stacking energy: -93.006 Base-Backbone interact. energy: -0.320 local terms energy: -103.075911 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -253.261481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.261481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.261481 (E_RNA) where: Base-Base interactions energy: -159.196 where: short stacking energy: -74.674 Base-Backbone interact. energy: 0.198 local terms energy: -94.263856 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -244.275164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.275164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.275164 (E_RNA) where: Base-Base interactions energy: -149.226 where: short stacking energy: -76.726 Base-Backbone interact. energy: -0.393 local terms energy: -94.656414 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -211.694840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.694840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.694840 (E_RNA) where: Base-Base interactions energy: -113.274 where: short stacking energy: -56.631 Base-Backbone interact. energy: -0.370 local terms energy: -98.050641 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -17.551 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: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -127.491199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.491199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.491199 (E_RNA) where: Base-Base interactions energy: -40.854 where: short stacking energy: -36.812 Base-Backbone interact. energy: 2.077 local terms energy: -88.714941 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -123.528992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.528992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.528992 (E_RNA) where: Base-Base interactions energy: -38.461 where: short stacking energy: -29.975 Base-Backbone interact. energy: -0.213 local terms energy: -84.854829 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -502.659102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.659102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.659102 (E_RNA) where: Base-Base interactions energy: -373.710 where: short stacking energy: -144.691 Base-Backbone interact. energy: 2.016 local terms energy: -130.964181 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -37.030 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: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -507.763897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.763897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.763897 (E_RNA) where: Base-Base interactions energy: -372.849 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.006 local terms energy: -134.908340 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -40.733 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -505.368339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.368339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.368339 (E_RNA) where: Base-Base interactions energy: -372.975 where: short stacking energy: -141.776 Base-Backbone interact. energy: -0.191 local terms energy: -132.202070 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -42.200 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: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -437.601625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.601625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.601625 (E_RNA) where: Base-Base interactions energy: -309.990 where: short stacking energy: -125.942 Base-Backbone interact. energy: -0.422 local terms energy: -127.189352 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -326.688822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.688822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.688822 (E_RNA) where: Base-Base interactions energy: -213.569 where: short stacking energy: -71.577 Base-Backbone interact. energy: -0.401 local terms energy: -112.719345 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -17.151 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: 28 Temperature: 1.150000 Total energy: -287.921110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.921110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.921110 (E_RNA) where: Base-Base interactions energy: -187.670 where: short stacking energy: -78.569 Base-Backbone interact. energy: -0.514 local terms energy: -99.737632 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -237.444258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.444258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.444258 (E_RNA) where: Base-Base interactions energy: -138.910 where: short stacking energy: -64.649 Base-Backbone interact. energy: -0.115 local terms energy: -98.419205 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -13.787 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -235.864954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.864954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.864954 (E_RNA) where: Base-Base interactions energy: -144.862 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.217 local terms energy: -90.786308 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -120.144478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.144478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.144478 (E_RNA) where: Base-Base interactions energy: -48.415 where: short stacking energy: -37.853 Base-Backbone interact. energy: 1.547 local terms energy: -73.276056 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: 5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -118.279747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.279747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.279747 (E_RNA) where: Base-Base interactions energy: -38.990 where: short stacking energy: -30.340 Base-Backbone interact. energy: -0.105 local terms energy: -79.184585 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -5.939 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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -498.813204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.813204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.813204 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.018 local terms energy: -130.308940 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -509.414977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.414977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.414977 (E_RNA) where: Base-Base interactions energy: -364.853 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.130 local terms energy: -144.432397 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -518.612138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.612138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.612138 (E_RNA) where: Base-Base interactions energy: -378.065 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.139 local terms energy: -140.408076 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -444.840267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.840267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.840267 (E_RNA) where: Base-Base interactions energy: -313.467 where: short stacking energy: -124.299 Base-Backbone interact. energy: -0.535 local terms energy: -130.838877 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -319.102542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.102542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.102542 (E_RNA) where: Base-Base interactions energy: -210.678 where: short stacking energy: -91.204 Base-Backbone interact. energy: -0.568 local terms energy: -107.856922 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -13.878 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -311.092923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.092923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.092923 (E_RNA) where: Base-Base interactions energy: -193.853 where: short stacking energy: -84.873 Base-Backbone interact. energy: -0.375 local terms energy: -116.865303 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -241.131119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.131119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.131119 (E_RNA) where: Base-Base interactions energy: -142.203 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.152 local terms energy: -98.775597 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.056 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -242.328556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.328556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.328556 (E_RNA) where: Base-Base interactions energy: -144.275 where: short stacking energy: -70.399 Base-Backbone interact. energy: -0.104 local terms energy: -97.948952 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -17.411 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: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -140.923968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.923968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.923968 (E_RNA) where: Base-Base interactions energy: -59.964 where: short stacking energy: -32.551 Base-Backbone interact. energy: -0.429 local terms energy: -80.530835 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: 6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -121.870374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.870374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.870374 (E_RNA) where: Base-Base interactions energy: -41.318 where: short stacking energy: -41.104 Base-Backbone interact. energy: 1.726 local terms energy: -82.277510 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -0.375 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: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -514.278986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.278986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.278986 (E_RNA) where: Base-Base interactions energy: -378.765 where: short stacking energy: -141.566 Base-Backbone interact. energy: 1.730 local terms energy: -137.244007 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -41.524 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: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -520.318297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.318297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.318297 (E_RNA) where: Base-Base interactions energy: -383.092 where: short stacking energy: -146.562 Base-Backbone interact. energy: -0.045 local terms energy: -137.181566 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -516.329987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.329987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.329987 (E_RNA) where: Base-Base interactions energy: -376.814 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.046 local terms energy: -139.688365 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -440.372049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.372049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.372049 (E_RNA) where: Base-Base interactions energy: -305.184 where: short stacking energy: -117.721 Base-Backbone interact. energy: 0.050 local terms energy: -135.237260 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -34.807 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: 30 Temperature: 1.100000 Total energy: -320.503821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.503821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.503821 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -81.922 Base-Backbone interact. energy: -0.440 local terms energy: -117.192757 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -263.663993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.663993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.663993 (E_RNA) where: Base-Base interactions energy: -170.736 where: short stacking energy: -81.308 Base-Backbone interact. energy: -0.663 local terms energy: -92.265081 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -14.628 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -235.481247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.481247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.481247 (E_RNA) where: Base-Base interactions energy: -144.312 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.088 local terms energy: -91.232318 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -211.714502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.714502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.714502 (E_RNA) where: Base-Base interactions energy: -117.889 where: short stacking energy: -56.791 Base-Backbone interact. energy: -1.457 local terms energy: -92.368535 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -121.536594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.536594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.536594 (E_RNA) where: Base-Base interactions energy: -42.613 where: short stacking energy: -41.572 Base-Backbone interact. energy: -0.399 local terms energy: -78.525109 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -112.838261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.838261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.838261 (E_RNA) where: Base-Base interactions energy: -39.466 where: short stacking energy: -24.040 Base-Backbone interact. energy: -0.400 local terms energy: -72.971919 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: 5.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -518.783626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.783626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.783626 (E_RNA) where: Base-Base interactions energy: -382.450 where: short stacking energy: -146.573 Base-Backbone interact. energy: -0.004 local terms energy: -136.329678 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -524.755321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.755321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.755321 (E_RNA) where: Base-Base interactions energy: -388.098 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.002 local terms energy: -136.655739 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -497.529671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.529671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.529671 (E_RNA) where: Base-Base interactions energy: -372.614 where: short stacking energy: -138.589 Base-Backbone interact. energy: -0.010 local terms energy: -126.167612 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -38.825 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -435.230196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.230196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.230196 (E_RNA) where: Base-Base interactions energy: -302.181 where: short stacking energy: -112.828 Base-Backbone interact. energy: -0.511 local terms energy: -132.538418 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -34.340 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: 31 Temperature: 1.100000 Total energy: -309.912124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.912124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.912124 (E_RNA) where: Base-Base interactions energy: -200.401 where: short stacking energy: -90.487 Base-Backbone interact. energy: -0.466 local terms energy: -109.045029 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -259.933834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.933834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.933834 (E_RNA) where: Base-Base interactions energy: -157.414 where: short stacking energy: -67.160 Base-Backbone interact. energy: -0.061 local terms energy: -102.459179 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -213.263138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.263138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.263138 (E_RNA) where: Base-Base interactions energy: -118.319 where: short stacking energy: -58.096 Base-Backbone interact. energy: 0.550 local terms energy: -95.494614 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -230.155599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.155599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.155599 (E_RNA) where: Base-Base interactions energy: -135.091 where: short stacking energy: -62.170 Base-Backbone interact. energy: -3.658 local terms energy: -91.962018 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -117.302911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.302911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.302911 (E_RNA) where: Base-Base interactions energy: -36.833 where: short stacking energy: -12.897 Base-Backbone interact. energy: -0.129 local terms energy: -81.188482 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: 2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -113.359910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.359910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.359910 (E_RNA) where: Base-Base interactions energy: -40.547 where: short stacking energy: -30.898 Base-Backbone interact. energy: -1.128 local terms energy: -71.684639 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: 4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -534.231835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.231835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.231835 (E_RNA) where: Base-Base interactions energy: -387.616 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.001 local terms energy: -146.615342 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -519.326958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.326958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.326958 (E_RNA) where: Base-Base interactions energy: -387.208 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.024 local terms energy: -132.095851 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -500.648453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.648453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.648453 (E_RNA) where: Base-Base interactions energy: -371.849 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.049 local terms energy: -128.750338 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -40.193 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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -431.126661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.126661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.126661 (E_RNA) where: Base-Base interactions energy: -307.482 where: short stacking energy: -119.375 Base-Backbone interact. energy: -0.496 local terms energy: -123.148986 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -324.876191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.876191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.876191 (E_RNA) where: Base-Base interactions energy: -207.871 where: short stacking energy: -104.877 Base-Backbone interact. energy: -0.085 local terms energy: -116.920591 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -32.603 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -269.372300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.372300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.372300 (E_RNA) where: Base-Base interactions energy: -164.191 where: short stacking energy: -88.597 Base-Backbone interact. energy: -0.095 local terms energy: -105.086019 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -270.960407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.960407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.960407 (E_RNA) where: Base-Base interactions energy: -164.413 where: short stacking energy: -72.728 Base-Backbone interact. energy: -1.148 local terms energy: -105.399095 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -10.297 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -226.761801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.761801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.761801 (E_RNA) where: Base-Base interactions energy: -148.631 where: short stacking energy: -77.016 Base-Backbone interact. energy: 1.058 local terms energy: -79.189041 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -113.585091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.585091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.585091 (E_RNA) where: Base-Base interactions energy: -41.672 where: short stacking energy: -35.618 Base-Backbone interact. energy: 2.258 local terms energy: -74.370329 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -110.166667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.166667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.166667 (E_RNA) where: Base-Base interactions energy: -50.435 where: short stacking energy: -35.982 Base-Backbone interact. energy: -1.692 local terms energy: -58.039250 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -7.069 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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -538.717273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.717273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.717273 (E_RNA) where: Base-Base interactions energy: -393.387 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.005 local terms energy: -145.325570 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -44.952 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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -524.363499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.363499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.363499 (E_RNA) where: Base-Base interactions energy: -389.877 where: short stacking energy: -149.009 Base-Backbone interact. energy: -0.002 local terms energy: -134.484486 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -16.857 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: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -506.946711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.946711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.946711 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.029 local terms energy: -125.533734 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -432.003204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.003204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.003204 (E_RNA) where: Base-Base interactions energy: -302.782 where: short stacking energy: -113.897 Base-Backbone interact. energy: -1.231 local terms energy: -127.990296 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -23.925 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -296.831243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.831243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.831243 (E_RNA) where: Base-Base interactions energy: -192.554 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.563 local terms energy: -103.714061 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -261.817287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.817287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.817287 (E_RNA) where: Base-Base interactions energy: -172.579 where: short stacking energy: -76.346 Base-Backbone interact. energy: -0.490 local terms energy: -88.748182 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -14.640 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: 33 Temperature: 1.200000 Total energy: -275.966588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.966588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.966588 (E_RNA) where: Base-Base interactions energy: -159.250 where: short stacking energy: -91.946 Base-Backbone interact. energy: -0.098 local terms energy: -116.618663 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -25.046 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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -206.163512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.163512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.163512 (E_RNA) where: Base-Base interactions energy: -103.098 where: short stacking energy: -59.051 Base-Backbone interact. energy: -0.331 local terms energy: -104.235249 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -118.012995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.012995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.012995 (E_RNA) where: Base-Base interactions energy: -44.083 where: short stacking energy: -23.778 Base-Backbone interact. energy: -1.123 local terms energy: -72.806989 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: 5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -109.018473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.018473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.018473 (E_RNA) where: Base-Base interactions energy: -37.169 where: short stacking energy: -32.526 Base-Backbone interact. energy: 0.141 local terms energy: -71.990243 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -543.353047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.353047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.353047 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.000 local terms energy: -151.505314 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -45.037 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: 34 Temperature: 0.950000 Total energy: -517.829762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.829762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.829762 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.002 local terms energy: -135.976763 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -517.561701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.561701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.561701 (E_RNA) where: Base-Base interactions energy: -381.755 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.486 local terms energy: -136.913653 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -432.420614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.420614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.420614 (E_RNA) where: Base-Base interactions energy: -308.989 where: short stacking energy: -122.166 Base-Backbone interact. energy: -0.460 local terms energy: -122.971666 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -35.054 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: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -311.828015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.828015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828015 (E_RNA) where: Base-Base interactions energy: -190.527 where: short stacking energy: -80.491 Base-Backbone interact. energy: -0.575 local terms energy: -120.725919 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -22.902 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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -261.989245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.989245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.989245 (E_RNA) where: Base-Base interactions energy: -157.709 where: short stacking energy: -75.908 Base-Backbone interact. energy: -0.683 local terms energy: -103.597345 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -250.939372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.939372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.939372 (E_RNA) where: Base-Base interactions energy: -148.981 where: short stacking energy: -66.321 Base-Backbone interact. energy: 0.360 local terms energy: -102.318767 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -206.918566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.918566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.918566 (E_RNA) where: Base-Base interactions energy: -115.011 where: short stacking energy: -56.770 Base-Backbone interact. energy: -0.583 local terms energy: -91.613841 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -134.689592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.689592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.689592 (E_RNA) where: Base-Base interactions energy: -63.443 where: short stacking energy: -34.185 Base-Backbone interact. energy: 0.662 local terms energy: -72.731376 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: 5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -137.860729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.860729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.860729 (E_RNA) where: Base-Base interactions energy: -42.921 where: short stacking energy: -41.916 Base-Backbone interact. energy: -0.945 local terms energy: -93.994671 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -7.063 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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -539.102193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.102193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.102193 (E_RNA) where: Base-Base interactions energy: -387.625 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.001 local terms energy: -151.475997 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -23.748 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -531.176215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.176215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.176215 (E_RNA) where: Base-Base interactions energy: -384.860 where: short stacking energy: -145.064 Base-Backbone interact. energy: -0.239 local terms energy: -146.354339 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -506.129628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.129628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.129628 (E_RNA) where: Base-Base interactions energy: -370.552 where: short stacking energy: -141.702 Base-Backbone interact. energy: -0.294 local terms energy: -135.284422 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -40.912 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: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -437.016583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.016583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.016583 (E_RNA) where: Base-Base interactions energy: -306.289 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.552 local terms energy: -130.174892 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -325.825143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.825143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.825143 (E_RNA) where: Base-Base interactions energy: -218.071 where: short stacking energy: -97.265 Base-Backbone interact. energy: -0.408 local terms energy: -107.346584 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -23.973 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: 35 Temperature: 1.150000 Total energy: -276.950166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.950166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.950166 (E_RNA) where: Base-Base interactions energy: -170.887 where: short stacking energy: -73.693 Base-Backbone interact. energy: -0.350 local terms energy: -105.713542 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -234.730923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.730923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.730923 (E_RNA) where: Base-Base interactions energy: -145.273 where: short stacking energy: -51.806 Base-Backbone interact. energy: -0.000 local terms energy: -89.457760 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -204.286509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.286509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.286509 (E_RNA) where: Base-Base interactions energy: -130.502 where: short stacking energy: -50.945 Base-Backbone interact. energy: -0.978 local terms energy: -72.806369 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -12.321 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: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -137.903999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.903999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.903999 (E_RNA) where: Base-Base interactions energy: -55.895 where: short stacking energy: -43.052 Base-Backbone interact. energy: -0.975 local terms energy: -81.033381 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -109.635740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.635740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.635740 (E_RNA) where: Base-Base interactions energy: -35.216 where: short stacking energy: -34.789 Base-Backbone interact. energy: -0.380 local terms energy: -74.040164 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: 0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -533.863190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.863190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.863190 (E_RNA) where: Base-Base interactions energy: -391.716 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.003 local terms energy: -142.144131 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -44.217 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: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -522.000643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.000643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.000643 (E_RNA) where: Base-Base interactions energy: -387.775 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.634 local terms energy: -135.180400 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -511.211975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.211975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.211975 (E_RNA) where: Base-Base interactions energy: -374.571 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.008 local terms energy: -136.632575 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -440.334929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.334929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.334929 (E_RNA) where: Base-Base interactions energy: -314.148 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.690 local terms energy: -125.948868 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -304.928469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.928469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.928469 (E_RNA) where: Base-Base interactions energy: -195.583 where: short stacking energy: -86.432 Base-Backbone interact. energy: -0.457 local terms energy: -108.888863 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -19.712 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: 36 Temperature: 1.150000 Total energy: -283.696144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.696144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.696144 (E_RNA) where: Base-Base interactions energy: -161.909 where: short stacking energy: -84.007 Base-Backbone interact. energy: -0.557 local terms energy: -121.286716 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -224.449237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.449237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.449237 (E_RNA) where: Base-Base interactions energy: -122.811 where: short stacking energy: -66.228 Base-Backbone interact. energy: -0.153 local terms energy: -101.485532 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -14.083 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -195.422999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.422999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.422999 (E_RNA) where: Base-Base interactions energy: -112.240 where: short stacking energy: -59.501 Base-Backbone interact. energy: -0.266 local terms energy: -82.917106 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -7.065 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -121.118774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.118774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.118774 (E_RNA) where: Base-Base interactions energy: -54.148 where: short stacking energy: -48.033 Base-Backbone interact. energy: -0.247 local terms energy: -66.722923 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -11.986 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: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -114.530262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.530262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.530262 (E_RNA) where: Base-Base interactions energy: -43.660 where: short stacking energy: -32.857 Base-Backbone interact. energy: -0.815 local terms energy: -70.055287 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: 3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -536.540732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.540732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.540732 (E_RNA) where: Base-Base interactions energy: -385.478 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.000 local terms energy: -151.062583 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -531.701336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.701336 (E_RNA) where: Base-Base interactions energy: -380.972 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.004 local terms energy: -150.724803 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -515.945196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.945196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.945196 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.000 local terms energy: -131.998268 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -40.904 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -454.199480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.199480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.199480 (E_RNA) where: Base-Base interactions energy: -326.935 where: short stacking energy: -125.924 Base-Backbone interact. energy: -0.601 local terms energy: -126.663667 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -35.434 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: 37 Temperature: 1.100000 Total energy: -326.074634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.074634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.074634 (E_RNA) where: Base-Base interactions energy: -210.635 where: short stacking energy: -92.389 Base-Backbone interact. energy: -0.008 local terms energy: -115.431770 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -273.856461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.856461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.856461 (E_RNA) where: Base-Base interactions energy: -161.649 where: short stacking energy: -82.749 Base-Backbone interact. energy: -1.688 local terms energy: -110.519525 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -232.774396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.774396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.774396 (E_RNA) where: Base-Base interactions energy: -141.610 where: short stacking energy: -61.322 Base-Backbone interact. energy: -1.150 local terms energy: -90.014671 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -202.821756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.821756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.821756 (E_RNA) where: Base-Base interactions energy: -113.905 where: short stacking energy: -49.482 Base-Backbone interact. energy: -0.524 local terms energy: -88.392298 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -6.840 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: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -135.685643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.685643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.685643 (E_RNA) where: Base-Base interactions energy: -63.938 where: short stacking energy: -37.572 Base-Backbone interact. energy: -0.101 local terms energy: -71.646482 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: 3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -126.025116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.025116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.025116 (E_RNA) where: Base-Base interactions energy: -39.959 where: short stacking energy: -26.812 Base-Backbone interact. energy: 0.048 local terms energy: -86.114027 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -532.675976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.675976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.675976 (E_RNA) where: Base-Base interactions energy: -389.412 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.001 local terms energy: -143.419750 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -542.267549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.267549 (E_RNA) where: Base-Base interactions energy: -385.652 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.001 local terms energy: -156.614611 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -514.500289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.500289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.500289 (E_RNA) where: Base-Base interactions energy: -378.106 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.001 local terms energy: -136.392792 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -433.354226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.354226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.354226 (E_RNA) where: Base-Base interactions energy: -302.424 where: short stacking energy: -119.937 Base-Backbone interact. energy: -0.667 local terms energy: -130.262820 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -36.821 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: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -329.517645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.517645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.517645 (E_RNA) where: Base-Base interactions energy: -210.615 where: short stacking energy: -89.052 Base-Backbone interact. energy: -0.432 local terms energy: -118.470685 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -261.023649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.023649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.023649 (E_RNA) where: Base-Base interactions energy: -155.574 where: short stacking energy: -72.476 Base-Backbone interact. energy: -0.090 local terms energy: -105.359838 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -243.438054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.438054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.438054 (E_RNA) where: Base-Base interactions energy: -160.883 where: short stacking energy: -74.388 Base-Backbone interact. energy: 0.027 local terms energy: -82.582705 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -10.371 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -230.760616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.760616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.760616 (E_RNA) where: Base-Base interactions energy: -124.430 where: short stacking energy: -72.099 Base-Backbone interact. energy: 1.433 local terms energy: -107.763532 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -15.517 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: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -138.344684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.344684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.344684 (E_RNA) where: Base-Base interactions energy: -59.049 where: short stacking energy: -41.441 Base-Backbone interact. energy: -0.059 local terms energy: -79.236002 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -11.592 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -123.228273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.228273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.228273 (E_RNA) where: Base-Base interactions energy: -36.711 where: short stacking energy: -27.925 Base-Backbone interact. energy: -0.249 local terms energy: -86.268216 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -13.907 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: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -534.842385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.842385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842385 (E_RNA) where: Base-Base interactions energy: -385.874 where: short stacking energy: -143.540 Base-Backbone interact. energy: -0.002 local terms energy: -148.965622 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -533.039903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.039903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.039903 (E_RNA) where: Base-Base interactions energy: -388.806 where: short stacking energy: -152.032 Base-Backbone interact. energy: -0.124 local terms energy: -145.142218 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -520.833817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.833817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.833817 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.002 local terms energy: -136.371750 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -453.217824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.217824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.217824 (E_RNA) where: Base-Base interactions energy: -323.148 where: short stacking energy: -117.499 Base-Backbone interact. energy: -0.632 local terms energy: -129.438307 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -33.902 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -322.609404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.609404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.609404 (E_RNA) where: Base-Base interactions energy: -211.665 where: short stacking energy: -96.339 Base-Backbone interact. energy: -0.331 local terms energy: -110.613985 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -274.385311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.385311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.385311 (E_RNA) where: Base-Base interactions energy: -162.139 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.749 local terms energy: -111.497425 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -9.745 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -232.976208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.976208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.976208 (E_RNA) where: Base-Base interactions energy: -136.728 where: short stacking energy: -71.730 Base-Backbone interact. energy: -0.476 local terms energy: -95.772448 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -199.296343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.296343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.296343 (E_RNA) where: Base-Base interactions energy: -115.978 where: short stacking energy: -53.046 Base-Backbone interact. energy: -1.337 local terms energy: -81.980754 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -128.652792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.652792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.652792 (E_RNA) where: Base-Base interactions energy: -57.256 where: short stacking energy: -32.519 Base-Backbone interact. energy: 1.389 local terms energy: -74.191045 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -10.963 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: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -121.417117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.417117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.417117 (E_RNA) where: Base-Base interactions energy: -45.357 where: short stacking energy: -30.061 Base-Backbone interact. energy: -0.617 local terms energy: -75.443333 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -6.355 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -536.193252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.193252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.193252 (E_RNA) where: Base-Base interactions energy: -395.758 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.074 local terms energy: -140.642414 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -524.410907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.410907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.410907 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.036 local terms energy: -135.189673 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -514.320012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.320012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.320012 (E_RNA) where: Base-Base interactions energy: -377.474 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.001 local terms energy: -136.845407 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -446.707935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.707935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.707935 (E_RNA) where: Base-Base interactions energy: -320.944 where: short stacking energy: -126.624 Base-Backbone interact. energy: -1.312 local terms energy: -124.452002 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -327.754418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.754418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.754418 (E_RNA) where: Base-Base interactions energy: -212.124 where: short stacking energy: -98.091 Base-Backbone interact. energy: 0.932 local terms energy: -116.562767 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -255.106699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.106699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.106699 (E_RNA) where: Base-Base interactions energy: -152.711 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.164 local terms energy: -102.231061 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -214.095626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.095626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.095626 (E_RNA) where: Base-Base interactions energy: -130.761 where: short stacking energy: -53.693 Base-Backbone interact. energy: -0.959 local terms energy: -82.829558 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -245.641915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.641915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.641915 (E_RNA) where: Base-Base interactions energy: -135.285 where: short stacking energy: -63.195 Base-Backbone interact. energy: -0.226 local terms energy: -110.131197 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -122.038027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.038027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.038027 (E_RNA) where: Base-Base interactions energy: -45.389 where: short stacking energy: -32.600 Base-Backbone interact. energy: -1.108 local terms energy: -75.540548 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -188.638946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.638946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.638946 (E_RNA) where: Base-Base interactions energy: -104.683 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.182 local terms energy: -83.773184 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -10.226 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: 41 Temperature: 0.900000 Total energy: -538.129028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.129028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.129028 (E_RNA) where: Base-Base interactions energy: -392.844 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.156 local terms energy: -145.128919 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -524.475546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.475546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.475546 (E_RNA) where: Base-Base interactions energy: -377.716 where: short stacking energy: -145.783 Base-Backbone interact. energy: -0.002 local terms energy: -146.757330 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -525.001419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.001419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.001419 (E_RNA) where: Base-Base interactions energy: -379.458 where: short stacking energy: -141.972 Base-Backbone interact. energy: -0.001 local terms energy: -145.541775 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -46.593 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -446.562127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.562127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.562127 (E_RNA) where: Base-Base interactions energy: -316.650 where: short stacking energy: -123.505 Base-Backbone interact. energy: -0.762 local terms energy: -129.149578 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -348.809763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.809763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.809763 (E_RNA) where: Base-Base interactions energy: -230.491 where: short stacking energy: -98.788 Base-Backbone interact. energy: -0.428 local terms energy: -117.891428 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -256.193309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.193309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.193309 (E_RNA) where: Base-Base interactions energy: -158.578 where: short stacking energy: -78.111 Base-Backbone interact. energy: 0.301 local terms energy: -97.916696 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -219.537821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.537821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.537821 (E_RNA) where: Base-Base interactions energy: -136.054 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.794 local terms energy: -82.690074 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -242.461008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.461008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.461008 (E_RNA) where: Base-Base interactions energy: -146.998 where: short stacking energy: -66.948 Base-Backbone interact. energy: -0.195 local terms energy: -95.268471 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -128.548949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.548949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.548949 (E_RNA) where: Base-Base interactions energy: -43.281 where: short stacking energy: -40.765 Base-Backbone interact. energy: -0.369 local terms energy: -86.536257 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -17.908 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: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -185.365875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.365875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.365875 (E_RNA) where: Base-Base interactions energy: -107.582 where: short stacking energy: -51.091 Base-Backbone interact. energy: -0.766 local terms energy: -77.017175 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -3.700 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: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -538.388584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.388584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.388584 (E_RNA) where: Base-Base interactions energy: -393.475 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.008 local terms energy: -144.905467 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -516.476655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.476655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.476655 (E_RNA) where: Base-Base interactions energy: -377.006 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.044 local terms energy: -139.426021 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -535.290108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.290108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.290108 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.000 local terms energy: -148.295046 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -427.209336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.209336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.209336 (E_RNA) where: Base-Base interactions energy: -293.186 where: short stacking energy: -115.272 Base-Backbone interact. energy: -0.616 local terms energy: -133.407605 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -329.308123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.308123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.308123 (E_RNA) where: Base-Base interactions energy: -210.324 where: short stacking energy: -96.050 Base-Backbone interact. energy: -0.797 local terms energy: -118.187326 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -256.138164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.138164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.138164 (E_RNA) where: Base-Base interactions energy: -162.009 where: short stacking energy: -73.995 Base-Backbone interact. energy: 0.271 local terms energy: -94.399970 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -12.873 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: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -271.379997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.379997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.379997 (E_RNA) where: Base-Base interactions energy: -159.458 where: short stacking energy: -76.080 Base-Backbone interact. energy: -0.684 local terms energy: -111.238307 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -18.423 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: 42 Temperature: 1.250000 Total energy: -184.395836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.395836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.395836 (E_RNA) where: Base-Base interactions energy: -102.357 where: short stacking energy: -49.690 Base-Backbone interact. energy: 0.813 local terms energy: -82.852385 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -212.527730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.527730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.527730 (E_RNA) where: Base-Base interactions energy: -124.038 where: short stacking energy: -57.596 Base-Backbone interact. energy: 1.588 local terms energy: -90.078226 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -9.672 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -116.200118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.200118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.200118 (E_RNA) where: Base-Base interactions energy: -48.359 where: short stacking energy: -26.924 Base-Backbone interact. energy: 2.270 local terms energy: -70.111334 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: 6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -540.342364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.342364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.342364 (E_RNA) where: Base-Base interactions energy: -392.206 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.041 local terms energy: -148.583878 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -531.364410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.364410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.364410 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.001 local terms energy: -145.610216 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -518.818683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.818683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.818683 (E_RNA) where: Base-Base interactions energy: -382.645 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.014 local terms energy: -136.159291 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -40.746 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -426.984658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.984658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.984658 (E_RNA) where: Base-Base interactions energy: -321.469 where: short stacking energy: -120.172 Base-Backbone interact. energy: -0.857 local terms energy: -104.657953 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -310.505963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.505963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.505963 (E_RNA) where: Base-Base interactions energy: -196.066 where: short stacking energy: -94.891 Base-Backbone interact. energy: -0.082 local terms energy: -114.548452 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -270.658522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.658522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.658522 (E_RNA) where: Base-Base interactions energy: -161.775 where: short stacking energy: -82.201 Base-Backbone interact. energy: -0.981 local terms energy: -107.902771 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -17.307 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: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -213.353278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.353278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.353278 (E_RNA) where: Base-Base interactions energy: -118.755 where: short stacking energy: -60.515 Base-Backbone interact. energy: -0.630 local terms energy: -93.968512 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -200.046957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.046957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.046957 (E_RNA) where: Base-Base interactions energy: -113.332 where: short stacking energy: -45.609 Base-Backbone interact. energy: -1.113 local terms energy: -85.601902 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -117.880103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.880103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.880103 (E_RNA) where: Base-Base interactions energy: -46.968 where: short stacking energy: -24.433 Base-Backbone interact. energy: -0.370 local terms energy: -70.542093 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: 9.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -118.244438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.244438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.244438 (E_RNA) where: Base-Base interactions energy: -51.222 where: short stacking energy: -21.122 Base-Backbone interact. energy: -0.279 local terms energy: -66.744171 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -537.867080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.867080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.867080 (E_RNA) where: Base-Base interactions energy: -384.884 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.000 local terms energy: -153.174502 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -533.944582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.944582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.944582 (E_RNA) where: Base-Base interactions energy: -390.627 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.001 local terms energy: -144.088396 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -511.769132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.769132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.769132 (E_RNA) where: Base-Base interactions energy: -373.891 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.004 local terms energy: -137.874386 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -423.670669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.670669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.670669 (E_RNA) where: Base-Base interactions energy: -305.580 where: short stacking energy: -112.287 Base-Backbone interact. energy: -0.873 local terms energy: -117.217953 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -287.910083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.910083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.910083 (E_RNA) where: Base-Base interactions energy: -179.655 where: short stacking energy: -96.867 Base-Backbone interact. energy: -0.814 local terms energy: -107.440535 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -20.565 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: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -309.585970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.585970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.585970 (E_RNA) where: Base-Base interactions energy: -191.562 where: short stacking energy: -99.825 Base-Backbone interact. energy: -0.201 local terms energy: -117.822638 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -283.507331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.507331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.507331 (E_RNA) where: Base-Base interactions energy: -193.046 where: short stacking energy: -68.427 Base-Backbone interact. energy: -2.464 local terms energy: -87.997607 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -207.479112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.479112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.479112 (E_RNA) where: Base-Base interactions energy: -130.224 where: short stacking energy: -57.338 Base-Backbone interact. energy: -0.839 local terms energy: -76.928212 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -129.042881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.042881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.042881 (E_RNA) where: Base-Base interactions energy: -53.329 where: short stacking energy: -45.110 Base-Backbone interact. energy: -0.549 local terms energy: -75.164888 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -130.811453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.811453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.811453 (E_RNA) where: Base-Base interactions energy: -53.809 where: short stacking energy: -35.212 Base-Backbone interact. energy: -0.875 local terms energy: -76.127674 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: 1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -539.033530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.033530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.033530 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.122 local terms energy: -148.213405 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -541.156720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.156720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.156720 (E_RNA) where: Base-Base interactions energy: -397.056 where: short stacking energy: -147.174 Base-Backbone interact. energy: 0.686 local terms energy: -144.786293 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -515.858159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.858159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.858159 (E_RNA) where: Base-Base interactions energy: -386.660 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.001 local terms energy: -129.197650 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -436.086622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.086622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.086622 (E_RNA) where: Base-Base interactions energy: -314.348 where: short stacking energy: -116.351 Base-Backbone interact. energy: -2.096 local terms energy: -119.642247 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -270.364833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.364833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.364833 (E_RNA) where: Base-Base interactions energy: -170.418 where: short stacking energy: -82.066 Base-Backbone interact. energy: -1.080 local terms energy: -98.867030 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -306.728342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.728342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.728342 (E_RNA) where: Base-Base interactions energy: -205.043 where: short stacking energy: -80.511 Base-Backbone interact. energy: 0.224 local terms energy: -103.448431 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -282.525373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.525373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.525373 (E_RNA) where: Base-Base interactions energy: -181.022 where: short stacking energy: -74.072 Base-Backbone interact. energy: 1.324 local terms energy: -102.827215 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -206.340666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.340666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.340666 (E_RNA) where: Base-Base interactions energy: -124.816 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.027 local terms energy: -81.497974 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -128.447186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.447186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.447186 (E_RNA) where: Base-Base interactions energy: -47.192 where: short stacking energy: -35.768 Base-Backbone interact. energy: -0.626 local terms energy: -80.629825 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -121.122966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.122966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.122966 (E_RNA) where: Base-Base interactions energy: -40.184 where: short stacking energy: -24.762 Base-Backbone interact. energy: -0.392 local terms energy: -80.546963 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: 3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -540.507501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.507501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507501 (E_RNA) where: Base-Base interactions energy: -391.283 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.001 local terms energy: -149.224144 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -536.604882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.604882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.604882 (E_RNA) where: Base-Base interactions energy: -389.923 where: short stacking energy: -147.553 Base-Backbone interact. energy: -0.280 local terms energy: -149.045326 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -511.203176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.203176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.203176 (E_RNA) where: Base-Base interactions energy: -372.732 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.002 local terms energy: -138.469441 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -40.863 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: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -448.791186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.791186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.791186 (E_RNA) where: Base-Base interactions energy: -325.577 where: short stacking energy: -118.455 Base-Backbone interact. energy: 0.008 local terms energy: -123.222746 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -16.232 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -356.474150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.474150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.474150 (E_RNA) where: Base-Base interactions energy: -248.900 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.428 local terms energy: -107.353534 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -16.720 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: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -273.706915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.706915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.706915 (E_RNA) where: Base-Base interactions energy: -163.097 where: short stacking energy: -82.609 Base-Backbone interact. energy: -0.388 local terms energy: -110.221931 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -18.817 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -323.944615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.944615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.944615 (E_RNA) where: Base-Base interactions energy: -208.035 where: short stacking energy: -98.717 Base-Backbone interact. energy: -0.043 local terms energy: -115.866207 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -231.762818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.762818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.762818 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -62.241 Base-Backbone interact. energy: -1.666 local terms energy: -80.553511 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -149.201287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.201287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.201287 (E_RNA) where: Base-Base interactions energy: -57.384 where: short stacking energy: -30.981 Base-Backbone interact. energy: -0.334 local terms energy: -91.482984 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -164.787304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.787304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.787304 (E_RNA) where: Base-Base interactions energy: -95.965 where: short stacking energy: -55.788 Base-Backbone interact. energy: 0.517 local terms energy: -69.438902 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -8.877 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -545.939148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.939148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.939148 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -152.223 Base-Backbone interact. energy: -0.000 local terms energy: -151.385568 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -539.000412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.000412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.000412 (E_RNA) where: Base-Base interactions energy: -392.575 where: short stacking energy: -149.282 Base-Backbone interact. energy: -0.022 local terms energy: -146.403950 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -517.385786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.385786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.385786 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.594 local terms energy: -132.443860 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -442.769583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.769583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.769583 (E_RNA) where: Base-Base interactions energy: -326.003 where: short stacking energy: -117.493 Base-Backbone interact. energy: -1.154 local terms energy: -115.612947 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -31.734 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: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -375.295160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.295160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.295160 (E_RNA) where: Base-Base interactions energy: -251.896 where: short stacking energy: -101.488 Base-Backbone interact. energy: -0.109 local terms energy: -123.290227 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -22.211 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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -316.482553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.482553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.482553 (E_RNA) where: Base-Base interactions energy: -205.687 where: short stacking energy: -84.692 Base-Backbone interact. energy: 0.854 local terms energy: -111.649302 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -267.263799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.263799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.263799 (E_RNA) where: Base-Base interactions energy: -156.526 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.468 local terms energy: -110.270485 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -274.735719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.735719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.735719 (E_RNA) where: Base-Base interactions energy: -176.044 where: short stacking energy: -70.509 Base-Backbone interact. energy: -0.632 local terms energy: -98.059620 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -196.925971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.925971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.925971 (E_RNA) where: Base-Base interactions energy: -109.787 where: short stacking energy: -49.242 Base-Backbone interact. energy: -0.326 local terms energy: -86.812700 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -132.983869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.983869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.983869 (E_RNA) where: Base-Base interactions energy: -54.366 where: short stacking energy: -34.850 Base-Backbone interact. energy: 0.412 local terms energy: -79.364720 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -544.386881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.386881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.386881 (E_RNA) where: Base-Base interactions energy: -400.243 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.238 local terms energy: -144.281058 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -537.350543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.350543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.350543 (E_RNA) where: Base-Base interactions energy: -390.744 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.000 local terms energy: -147.134884 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -514.600784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.600784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.600784 (E_RNA) where: Base-Base interactions energy: -382.552 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.005 local terms energy: -132.044463 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -436.726331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.726331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.726331 (E_RNA) where: Base-Base interactions energy: -312.590 where: short stacking energy: -118.267 Base-Backbone interact. energy: -1.972 local terms energy: -122.164797 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -376.852958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.852958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.852958 (E_RNA) where: Base-Base interactions energy: -257.682 where: short stacking energy: -92.322 Base-Backbone interact. energy: -0.886 local terms energy: -118.285243 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -314.694454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.694454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.694454 (E_RNA) where: Base-Base interactions energy: -205.121 where: short stacking energy: -86.980 Base-Backbone interact. energy: -0.243 local terms energy: -109.330681 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -21.013 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: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -297.766165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.766165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.766165 (E_RNA) where: Base-Base interactions energy: -198.375 where: short stacking energy: -74.492 Base-Backbone interact. energy: -0.254 local terms energy: -99.136629 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -254.146575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.146575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.146575 (E_RNA) where: Base-Base interactions energy: -158.026 where: short stacking energy: -62.205 Base-Backbone interact. energy: 2.372 local terms energy: -98.492791 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -8.739 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: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -267.819646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.819646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.819646 (E_RNA) where: Base-Base interactions energy: -171.440 where: short stacking energy: -76.435 Base-Backbone interact. energy: -0.325 local terms energy: -96.055016 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -104.809406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.809406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.809406 (E_RNA) where: Base-Base interactions energy: -24.727 where: short stacking energy: -23.432 Base-Backbone interact. energy: -0.474 local terms energy: -80.163961 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -537.454187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.454187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.454187 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.002 local terms energy: -148.705390 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -535.335746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.335746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.335746 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.001 local terms energy: -153.849739 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -507.204169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.204169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.204169 (E_RNA) where: Base-Base interactions energy: -371.344 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.004 local terms energy: -136.347874 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -430.792924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.792924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.792924 (E_RNA) where: Base-Base interactions energy: -303.192 where: short stacking energy: -118.293 Base-Backbone interact. energy: -1.575 local terms energy: -126.025290 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -397.275928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.275928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.275928 (E_RNA) where: Base-Base interactions energy: -275.388 where: short stacking energy: -114.887 Base-Backbone interact. energy: 0.018 local terms energy: -121.906133 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -330.666197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.666197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.666197 (E_RNA) where: Base-Base interactions energy: -214.887 where: short stacking energy: -92.341 Base-Backbone interact. energy: -0.080 local terms energy: -115.699551 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -275.076393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.076393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.076393 (E_RNA) where: Base-Base interactions energy: -186.535 where: short stacking energy: -63.436 Base-Backbone interact. energy: -1.983 local terms energy: -86.558511 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -11.419 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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -304.030579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.030579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.030579 (E_RNA) where: Base-Base interactions energy: -206.832 where: short stacking energy: -83.903 Base-Backbone interact. energy: -0.129 local terms energy: -97.069249 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -226.872516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.872516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.872516 (E_RNA) where: Base-Base interactions energy: -128.098 where: short stacking energy: -54.500 Base-Backbone interact. energy: -1.723 local terms energy: -97.051422 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -124.361209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.361209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.361209 (E_RNA) where: Base-Base interactions energy: -43.091 where: short stacking energy: -35.458 Base-Backbone interact. energy: 0.595 local terms energy: -81.865187 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -1.664 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: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -546.324602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.324602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.324602 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.000 local terms energy: -155.767773 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -527.868637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.868637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.868637 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -149.916 Base-Backbone interact. energy: -0.001 local terms energy: -141.131872 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -508.315572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.315572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.315572 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -142.858 Base-Backbone interact. energy: -0.498 local terms energy: -132.702401 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.051 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -441.220529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.220529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.220529 (E_RNA) where: Base-Base interactions energy: -306.875 where: short stacking energy: -118.532 Base-Backbone interact. energy: -1.284 local terms energy: -133.061425 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -32.703 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: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -416.554690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.554690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.554690 (E_RNA) where: Base-Base interactions energy: -287.410 where: short stacking energy: -115.326 Base-Backbone interact. energy: 0.736 local terms energy: -129.879702 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -330.576037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.576037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.576037 (E_RNA) where: Base-Base interactions energy: -215.448 where: short stacking energy: -95.665 Base-Backbone interact. energy: -0.087 local terms energy: -115.040686 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -25.871 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: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -289.805947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.805947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.805947 (E_RNA) where: Base-Base interactions energy: -190.087 where: short stacking energy: -79.529 Base-Backbone interact. energy: -0.362 local terms energy: -99.762430 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -287.766768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.766768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.766768 (E_RNA) where: Base-Base interactions energy: -186.136 where: short stacking energy: -85.665 Base-Backbone interact. energy: -0.699 local terms energy: -100.931646 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -19.872 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: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -214.147528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.147528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.147528 (E_RNA) where: Base-Base interactions energy: -134.223 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.211 local terms energy: -79.712909 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -9.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -128.639282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.639282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.639282 (E_RNA) where: Base-Base interactions energy: -54.096 where: short stacking energy: -28.146 Base-Backbone interact. energy: -0.623 local terms energy: -73.920098 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: 7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -540.752718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.752718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.752718 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.063 local terms energy: -148.756163 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -522.558540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.558540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.558540 (E_RNA) where: Base-Base interactions energy: -380.134 where: short stacking energy: -146.786 Base-Backbone interact. energy: -0.212 local terms energy: -142.796665 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -514.718526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.718526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.718526 (E_RNA) where: Base-Base interactions energy: -373.455 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.123 local terms energy: -141.548468 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -432.560342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.560342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.560342 (E_RNA) where: Base-Base interactions energy: -303.715 where: short stacking energy: -114.811 Base-Backbone interact. energy: -0.254 local terms energy: -128.591506 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -420.514318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.514318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.514318 (E_RNA) where: Base-Base interactions energy: -297.782 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.661 local terms energy: -122.223880 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -302.402062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.402062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.402062 (E_RNA) where: Base-Base interactions energy: -196.902 where: short stacking energy: -83.317 Base-Backbone interact. energy: -1.406 local terms energy: -106.858179 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -311.807513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.807513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.807513 (E_RNA) where: Base-Base interactions energy: -216.477 where: short stacking energy: -87.196 Base-Backbone interact. energy: -0.447 local terms energy: -94.882878 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -323.280023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.280023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.280023 (E_RNA) where: Base-Base interactions energy: -211.410 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.653 local terms energy: -111.216862 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -22.995 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -222.504611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.504611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.504611 (E_RNA) where: Base-Base interactions energy: -131.348 where: short stacking energy: -51.513 Base-Backbone interact. energy: 0.485 local terms energy: -91.739839 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -177.812079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.812079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.812079 (E_RNA) where: Base-Base interactions energy: -96.848 where: short stacking energy: -51.614 Base-Backbone interact. energy: 0.280 local terms energy: -81.244276 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -12.896 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: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -540.476229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.476229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.476229 (E_RNA) where: Base-Base interactions energy: -394.579 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.297 local terms energy: -145.599819 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -528.097947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.097947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.097947 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.001 local terms energy: -133.581794 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -44.796 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -512.068742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.068742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.068742 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -145.625 Base-Backbone interact. energy: 0.682 local terms energy: -130.770175 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -448.610748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.610748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.610748 (E_RNA) where: Base-Base interactions energy: -317.662 where: short stacking energy: -128.121 Base-Backbone interact. energy: -0.267 local terms energy: -130.681524 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -428.225253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.225253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.225253 (E_RNA) where: Base-Base interactions energy: -303.277 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.952 local terms energy: -127.062379 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -295.259382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.259382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.259382 (E_RNA) where: Base-Base interactions energy: -199.120 where: short stacking energy: -79.169 Base-Backbone interact. energy: -1.450 local terms energy: -95.439751 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -329.024577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.024577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.024577 (E_RNA) where: Base-Base interactions energy: -234.835 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.369 local terms energy: -93.820627 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -312.365313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.365313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.365313 (E_RNA) where: Base-Base interactions energy: -198.844 where: short stacking energy: -91.419 Base-Backbone interact. energy: 1.969 local terms energy: -115.490347 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -184.477783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.477783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.477783 (E_RNA) where: Base-Base interactions energy: -90.082 where: short stacking energy: -51.997 Base-Backbone interact. energy: -0.337 local terms energy: -94.890817 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -217.306178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.306178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.306178 (E_RNA) where: Base-Base interactions energy: -126.199 where: short stacking energy: -57.574 Base-Backbone interact. energy: 0.688 local terms energy: -91.794945 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -545.068582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.068582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068582 (E_RNA) where: Base-Base interactions energy: -400.841 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.001 local terms energy: -144.226894 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -525.374153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.374153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.374153 (E_RNA) where: Base-Base interactions energy: -375.358 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.002 local terms energy: -150.014363 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -518.878590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.878590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.878590 (E_RNA) where: Base-Base interactions energy: -376.568 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.004 local terms energy: -142.306830 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -432.650548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.650548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.650548 (E_RNA) where: Base-Base interactions energy: -307.537 where: short stacking energy: -113.440 Base-Backbone interact. energy: -0.292 local terms energy: -124.821732 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -455.432630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.432630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.432630 (E_RNA) where: Base-Base interactions energy: -318.897 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.152 local terms energy: -136.383878 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -351.727077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.727077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.727077 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.240 local terms energy: -108.411332 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -283.991671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.991671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.991671 (E_RNA) where: Base-Base interactions energy: -170.065 where: short stacking energy: -68.690 Base-Backbone interact. energy: -1.816 local terms energy: -112.110787 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -17.547 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: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -322.401631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.401631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.401631 (E_RNA) where: Base-Base interactions energy: -212.048 where: short stacking energy: -93.550 Base-Backbone interact. energy: -0.219 local terms energy: -110.134071 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -178.499713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.499713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.499713 (E_RNA) where: Base-Base interactions energy: -100.711 where: short stacking energy: -65.044 Base-Backbone interact. energy: -0.917 local terms energy: -76.871581 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -244.759522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.759522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.759522 (E_RNA) where: Base-Base interactions energy: -153.899 where: short stacking energy: -68.167 Base-Backbone interact. energy: 2.283 local terms energy: -93.143235 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -14.275 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -545.900624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.900624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.900624 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.000 local terms energy: -156.599551 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -514.612385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.612385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.612385 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.011 local terms energy: -137.937682 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -42.715 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: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -515.334287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.334287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.334287 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.003 local terms energy: -131.718431 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -39.926 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -447.491434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.491434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.491434 (E_RNA) where: Base-Base interactions energy: -328.886 where: short stacking energy: -116.330 Base-Backbone interact. energy: -2.615 local terms energy: -119.445664 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -461.328669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.328669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.328669 (E_RNA) where: Base-Base interactions energy: -329.705 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.099 local terms energy: -131.524880 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -21.004 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -364.408627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.408627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.408627 (E_RNA) where: Base-Base interactions energy: -244.437 where: short stacking energy: -95.384 Base-Backbone interact. energy: -0.663 local terms energy: -119.308521 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -325.089508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.089508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.089508 (E_RNA) where: Base-Base interactions energy: -213.876 where: short stacking energy: -96.039 Base-Backbone interact. energy: -0.187 local terms energy: -111.026975 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -25.648 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: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -246.918034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.918034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.918034 (E_RNA) where: Base-Base interactions energy: -163.449 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.235 local terms energy: -83.233940 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -283.461922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.461922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.461922 (E_RNA) where: Base-Base interactions energy: -178.030 where: short stacking energy: -72.429 Base-Backbone interact. energy: 0.278 local terms energy: -105.709287 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -17.040 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -131.647219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.647219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.647219 (E_RNA) where: Base-Base interactions energy: -56.580 where: short stacking energy: -38.086 Base-Backbone interact. energy: -0.192 local terms energy: -74.875688 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -536.200419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.200419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.200419 (E_RNA) where: Base-Base interactions energy: -385.209 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.036 local terms energy: -150.955375 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -522.208414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.208414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.208414 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.001 local terms energy: -142.827078 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -516.677236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.677236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.677236 (E_RNA) where: Base-Base interactions energy: -377.853 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.006 local terms energy: -138.818319 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -468.737398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.737398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.737398 (E_RNA) where: Base-Base interactions energy: -336.399 where: short stacking energy: -135.429 Base-Backbone interact. energy: -0.202 local terms energy: -132.136159 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -438.672968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.672968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.672968 (E_RNA) where: Base-Base interactions energy: -316.118 where: short stacking energy: -111.249 Base-Backbone interact. energy: 0.433 local terms energy: -124.168537 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -378.306900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.306900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.306900 (E_RNA) where: Base-Base interactions energy: -272.549 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.652 local terms energy: -105.105992 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -318.761995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.761995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.761995 (E_RNA) where: Base-Base interactions energy: -210.836 where: short stacking energy: -97.397 Base-Backbone interact. energy: -0.247 local terms energy: -107.679414 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -288.948787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.948787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.948787 (E_RNA) where: Base-Base interactions energy: -199.520 where: short stacking energy: -74.479 Base-Backbone interact. energy: 0.117 local terms energy: -89.546174 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -1.907 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -213.288241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.288241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.288241 (E_RNA) where: Base-Base interactions energy: -124.457 where: short stacking energy: -62.317 Base-Backbone interact. energy: -0.140 local terms energy: -88.691973 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -119.952299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.952299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.952299 (E_RNA) where: Base-Base interactions energy: -44.856 where: short stacking energy: -39.069 Base-Backbone interact. energy: -0.506 local terms energy: -74.590709 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -7.373 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: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -542.883390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.883390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.883390 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.000 local terms energy: -150.106227 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -526.834345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.834345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.834345 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -144.421 Base-Backbone interact. energy: -0.123 local terms energy: -145.524818 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -496.310757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.310757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.310757 (E_RNA) where: Base-Base interactions energy: -351.525 where: short stacking energy: -144.268 Base-Backbone interact. energy: -0.003 local terms energy: -144.961261 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -507.787184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.787184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.787184 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.042 local terms energy: -139.478197 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -41.513 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -442.137882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.137882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.137882 (E_RNA) where: Base-Base interactions energy: -313.137 where: short stacking energy: -115.847 Base-Backbone interact. energy: -0.655 local terms energy: -128.345905 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -376.463951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.463951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.463951 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -99.178 Base-Backbone interact. energy: -0.168 local terms energy: -113.984012 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -16.636 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -295.952900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.952900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.952900 (E_RNA) where: Base-Base interactions energy: -185.508 where: short stacking energy: -85.975 Base-Backbone interact. energy: -1.281 local terms energy: -109.163363 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -298.173445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.173445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.173445 (E_RNA) where: Base-Base interactions energy: -184.392 where: short stacking energy: -71.806 Base-Backbone interact. energy: -0.156 local terms energy: -113.625912 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -189.214469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.214469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.214469 (E_RNA) where: Base-Base interactions energy: -109.168 where: short stacking energy: -51.979 Base-Backbone interact. energy: -0.416 local terms energy: -79.629939 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -122.091774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.091774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.091774 (E_RNA) where: Base-Base interactions energy: -56.010 where: short stacking energy: -34.097 Base-Backbone interact. energy: 3.479 local terms energy: -69.560019 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -543.453867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.453867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.453867 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.188 local terms energy: -148.474350 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -525.408259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.408259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.408259 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -146.500 Base-Backbone interact. energy: 0.149 local terms energy: -146.611791 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -487.509632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.509632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.509632 (E_RNA) where: Base-Base interactions energy: -348.548 where: short stacking energy: -133.149 Base-Backbone interact. energy: -0.002 local terms energy: -138.960354 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -514.727685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.727685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.727685 (E_RNA) where: Base-Base interactions energy: -380.745 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.007 local terms energy: -133.975027 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.790 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -421.956333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.956333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.956333 (E_RNA) where: Base-Base interactions energy: -309.008 where: short stacking energy: -113.913 Base-Backbone interact. energy: -1.124 local terms energy: -111.859877 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -387.101436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.101436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.101436 (E_RNA) where: Base-Base interactions energy: -269.909 where: short stacking energy: -115.533 Base-Backbone interact. energy: 1.250 local terms energy: -118.442160 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -16.257 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: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -298.899166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.899166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.899166 (E_RNA) where: Base-Base interactions energy: -191.493 where: short stacking energy: -89.246 Base-Backbone interact. energy: -0.162 local terms energy: -107.243358 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -19.580 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -287.574409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.574409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.574409 (E_RNA) where: Base-Base interactions energy: -187.065 where: short stacking energy: -78.890 Base-Backbone interact. energy: -0.132 local terms energy: -100.376965 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -243.822567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.822567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.822567 (E_RNA) where: Base-Base interactions energy: -164.821 where: short stacking energy: -72.979 Base-Backbone interact. energy: 1.879 local terms energy: -80.880415 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -114.432587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.432587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.432587 (E_RNA) where: Base-Base interactions energy: -26.380 where: short stacking energy: -23.219 Base-Backbone interact. energy: -0.196 local terms energy: -88.148402 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -538.233468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.233468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.233468 (E_RNA) where: Base-Base interactions energy: -389.633 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.000 local terms energy: -148.599622 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -528.167615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.167615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167615 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.016 local terms energy: -143.714861 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.855 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: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -529.703741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.703741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.703741 (E_RNA) where: Base-Base interactions energy: -387.138 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.001 local terms energy: -142.564740 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -511.101568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.101568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.101568 (E_RNA) where: Base-Base interactions energy: -373.599 where: short stacking energy: -144.565 Base-Backbone interact. energy: -0.002 local terms energy: -137.501197 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -411.145953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.145953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.145953 (E_RNA) where: Base-Base interactions energy: -292.068 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.839 local terms energy: -118.239089 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -29.505 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -410.336172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.336172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.336172 (E_RNA) where: Base-Base interactions energy: -293.965 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.835 local terms energy: -115.536304 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -292.606551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.606551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.606551 (E_RNA) where: Base-Base interactions energy: -190.163 where: short stacking energy: -82.863 Base-Backbone interact. energy: -0.718 local terms energy: -101.725998 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -17.266 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: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -319.537173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.537173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.537173 (E_RNA) where: Base-Base interactions energy: -202.425 where: short stacking energy: -90.297 Base-Backbone interact. energy: 1.017 local terms energy: -118.128834 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -27.531 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -293.552836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.552836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.552836 (E_RNA) where: Base-Base interactions energy: -176.123 where: short stacking energy: -74.388 Base-Backbone interact. energy: -0.115 local terms energy: -117.314310 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -15.732 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: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -117.507867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.507867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.507867 (E_RNA) where: Base-Base interactions energy: -44.183 where: short stacking energy: -42.553 Base-Backbone interact. energy: -0.418 local terms energy: -72.906829 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -7.575 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: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -542.217929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.217929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.217929 (E_RNA) where: Base-Base interactions energy: -389.750 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.128 local terms energy: -152.340358 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -510.962879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.962879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.962879 (E_RNA) where: Base-Base interactions energy: -374.950 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.046 local terms energy: -135.966045 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -519.758568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.758568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.758568 (E_RNA) where: Base-Base interactions energy: -380.370 where: short stacking energy: -144.255 Base-Backbone interact. energy: -0.595 local terms energy: -139.241698 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -519.038868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.038868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.038868 (E_RNA) where: Base-Base interactions energy: -381.130 where: short stacking energy: -147.665 Base-Backbone interact. energy: -0.157 local terms energy: -137.752190 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -417.860207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.860207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.860207 (E_RNA) where: Base-Base interactions energy: -286.694 where: short stacking energy: -121.659 Base-Backbone interact. energy: -1.706 local terms energy: -129.459813 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -415.876114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.876114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.876114 (E_RNA) where: Base-Base interactions energy: -290.932 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.153 local terms energy: -124.791088 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -294.072832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.072832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.072832 (E_RNA) where: Base-Base interactions energy: -187.669 where: short stacking energy: -92.294 Base-Backbone interact. energy: -0.208 local terms energy: -106.195946 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -289.368886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.368886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.368886 (E_RNA) where: Base-Base interactions energy: -187.117 where: short stacking energy: -84.145 Base-Backbone interact. energy: -1.375 local terms energy: -100.881413 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -291.020265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.020265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.020265 (E_RNA) where: Base-Base interactions energy: -196.246 where: short stacking energy: -86.622 Base-Backbone interact. energy: 0.003 local terms energy: -94.777398 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -120.524745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.524745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.524745 (E_RNA) where: Base-Base interactions energy: -48.702 where: short stacking energy: -36.680 Base-Backbone interact. energy: 2.810 local terms energy: -75.117926 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -12.655 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: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -523.246258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.246258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.246258 (E_RNA) where: Base-Base interactions energy: -388.330 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.003 local terms energy: -134.913712 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -537.150591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.150591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.150591 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.001 local terms energy: -144.007236 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -534.754591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.754591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.754591 (E_RNA) where: Base-Base interactions energy: -390.484 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.001 local terms energy: -144.269009 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -512.157817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.157817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.157817 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.002 local terms energy: -138.796465 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -387.341772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.341772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.341772 (E_RNA) where: Base-Base interactions energy: -274.678 where: short stacking energy: -105.354 Base-Backbone interact. energy: -0.163 local terms energy: -112.501043 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -24.806 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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -403.033680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.033680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.033680 (E_RNA) where: Base-Base interactions energy: -295.893 where: short stacking energy: -111.307 Base-Backbone interact. energy: -0.314 local terms energy: -106.845907 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -313.230204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.230204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.230204 (E_RNA) where: Base-Base interactions energy: -196.432 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.566 local terms energy: -116.231873 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -223.090839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.090839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.090839 (E_RNA) where: Base-Base interactions energy: -134.543 where: short stacking energy: -58.617 Base-Backbone interact. energy: -1.323 local terms energy: -87.476576 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -312.170572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.170572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.170572 (E_RNA) where: Base-Base interactions energy: -218.247 where: short stacking energy: -85.672 Base-Backbone interact. energy: -0.065 local terms energy: -93.858337 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -127.377941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.377941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.377941 (E_RNA) where: Base-Base interactions energy: -48.873 where: short stacking energy: -25.870 Base-Backbone interact. energy: -0.728 local terms energy: -77.777284 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -529.097004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.097004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.097004 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.005 local terms energy: -137.549823 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -525.503712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.503712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.503712 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.004 local terms energy: -137.219957 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -523.303526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.303526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.303526 (E_RNA) where: Base-Base interactions energy: -382.276 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.001 local terms energy: -141.026567 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -508.794544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.794544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.794544 (E_RNA) where: Base-Base interactions energy: -376.219 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.043 local terms energy: -133.043946 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -386.230643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.230643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.230643 (E_RNA) where: Base-Base interactions energy: -264.382 where: short stacking energy: -110.025 Base-Backbone interact. energy: -0.372 local terms energy: -121.477585 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -396.687531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.687531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.687531 (E_RNA) where: Base-Base interactions energy: -281.088 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.228 local terms energy: -115.371316 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -307.447244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.447244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.447244 (E_RNA) where: Base-Base interactions energy: -214.412 where: short stacking energy: -104.530 Base-Backbone interact. energy: 0.455 local terms energy: -93.989999 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -300.648407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.648407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.648407 (E_RNA) where: Base-Base interactions energy: -200.916 where: short stacking energy: -88.660 Base-Backbone interact. energy: -0.087 local terms energy: -99.929625 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -9.459 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: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -204.001853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.001853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.001853 (E_RNA) where: Base-Base interactions energy: -123.227 where: short stacking energy: -57.514 Base-Backbone interact. energy: -0.195 local terms energy: -80.579605 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -13.820 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -115.406029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.406029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.406029 (E_RNA) where: Base-Base interactions energy: -35.302 where: short stacking energy: -27.630 Base-Backbone interact. energy: 0.749 local terms energy: -81.928119 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: 5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -525.323228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.323228 (E_RNA) where: Base-Base interactions energy: -381.079 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.212 local terms energy: -144.031789 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -534.117812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.117812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.117812 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.001 local terms energy: -140.486165 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -527.056677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.056677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.056677 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.000 local terms energy: -143.725301 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -520.936081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.936081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.936081 (E_RNA) where: Base-Base interactions energy: -368.590 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.124 local terms energy: -152.222692 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -418.234841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.234841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.234841 (E_RNA) where: Base-Base interactions energy: -300.294 where: short stacking energy: -114.602 Base-Backbone interact. energy: -0.553 local terms energy: -120.842990 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -383.007639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.007639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.007639 (E_RNA) where: Base-Base interactions energy: -270.283 where: short stacking energy: -116.266 Base-Backbone interact. energy: -0.451 local terms energy: -112.273146 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -326.727346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.727346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.727346 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -91.115 Base-Backbone interact. energy: -0.140 local terms energy: -125.596842 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -301.973495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.973495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.973495 (E_RNA) where: Base-Base interactions energy: -192.220 where: short stacking energy: -80.119 Base-Backbone interact. energy: -1.063 local terms energy: -110.401300 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -185.135138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.135138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.135138 (E_RNA) where: Base-Base interactions energy: -93.961 where: short stacking energy: -52.985 Base-Backbone interact. energy: -0.060 local terms energy: -91.114196 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -116.773259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.773259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.773259 (E_RNA) where: Base-Base interactions energy: -43.405 where: short stacking energy: -35.086 Base-Backbone interact. energy: -0.439 local terms energy: -72.929149 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: 0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -526.555644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.555644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.555644 (E_RNA) where: Base-Base interactions energy: -386.810 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.136 local terms energy: -139.609095 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -41.263 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -531.079303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.079303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.079303 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -149.031 Base-Backbone interact. energy: -0.001 local terms energy: -147.747869 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -529.818554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.818554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.818554 (E_RNA) where: Base-Base interactions energy: -381.382 where: short stacking energy: -146.742 Base-Backbone interact. energy: -0.003 local terms energy: -148.500811 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -514.705377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.705377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.705377 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -137.901 Base-Backbone interact. energy: -0.045 local terms energy: -143.103379 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -44.879 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: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -421.913804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.913804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.913804 (E_RNA) where: Base-Base interactions energy: -301.531 where: short stacking energy: -108.928 Base-Backbone interact. energy: -0.601 local terms energy: -119.804449 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -408.511318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.511318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.511318 (E_RNA) where: Base-Base interactions energy: -292.858 where: short stacking energy: -116.468 Base-Backbone interact. energy: 0.441 local terms energy: -116.094811 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -322.682094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.682094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.682094 (E_RNA) where: Base-Base interactions energy: -209.560 where: short stacking energy: -91.646 Base-Backbone interact. energy: -0.637 local terms energy: -112.485456 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -27.655 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: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -299.692878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.692878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.692878 (E_RNA) where: Base-Base interactions energy: -196.772 where: short stacking energy: -82.929 Base-Backbone interact. energy: -0.888 local terms energy: -102.032825 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -190.950659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.950659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.950659 (E_RNA) where: Base-Base interactions energy: -99.461 where: short stacking energy: -52.165 Base-Backbone interact. energy: -1.185 local terms energy: -90.305069 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -129.524461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.524461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.524461 (E_RNA) where: Base-Base interactions energy: -49.707 where: short stacking energy: -34.001 Base-Backbone interact. energy: 0.281 local terms energy: -80.098819 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -534.054270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.054270 (E_RNA) where: Base-Base interactions energy: -384.441 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.000 local terms energy: -149.612753 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -524.576330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.576330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.576330 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.002 local terms energy: -142.223995 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -534.582129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.582129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.582129 (E_RNA) where: Base-Base interactions energy: -390.884 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.001 local terms energy: -143.697029 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -520.913351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.913351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913351 (E_RNA) where: Base-Base interactions energy: -373.686 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.004 local terms energy: -147.222972 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -435.463594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.463594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.463594 (E_RNA) where: Base-Base interactions energy: -305.113 where: short stacking energy: -118.960 Base-Backbone interact. energy: -1.955 local terms energy: -128.396284 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -32.482 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: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -397.156646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.156646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.156646 (E_RNA) where: Base-Base interactions energy: -272.061 where: short stacking energy: -107.819 Base-Backbone interact. energy: -2.052 local terms energy: -123.044007 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -28.873 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: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -319.162319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.162319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.162319 (E_RNA) where: Base-Base interactions energy: -207.452 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.088 local terms energy: -111.622950 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -26.164 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: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -326.314612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.314612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.314612 (E_RNA) where: Base-Base interactions energy: -213.194 where: short stacking energy: -93.738 Base-Backbone interact. energy: -0.304 local terms energy: -112.817280 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -277.622384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.622384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.622384 (E_RNA) where: Base-Base interactions energy: -178.776 where: short stacking energy: -67.509 Base-Backbone interact. energy: -0.481 local terms energy: -98.364747 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -135.268453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.268453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.268453 (E_RNA) where: Base-Base interactions energy: -70.019 where: short stacking energy: -42.882 Base-Backbone interact. energy: 0.821 local terms energy: -67.188252 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -3.502 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -540.739136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.739136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.739136 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.001 local terms energy: -146.022597 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -540.166331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.166331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.166331 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.158 local terms energy: -151.086483 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.666 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -517.907489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.907489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.907489 (E_RNA) where: Base-Base interactions energy: -393.214 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.001 local terms energy: -124.692430 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -519.947165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.947165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.947165 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.023 local terms energy: -139.912378 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -437.061684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.061684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.061684 (E_RNA) where: Base-Base interactions energy: -317.350 where: short stacking energy: -113.306 Base-Backbone interact. energy: -1.415 local terms energy: -118.296606 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -28.314 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -425.241464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.241464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.241464 (E_RNA) where: Base-Base interactions energy: -319.251 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.635 local terms energy: -105.355727 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -293.761014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.761014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.761014 (E_RNA) where: Base-Base interactions energy: -192.119 where: short stacking energy: -81.894 Base-Backbone interact. energy: -0.330 local terms energy: -101.311347 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -15.294 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -342.582734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.582734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.582734 (E_RNA) where: Base-Base interactions energy: -240.837 where: short stacking energy: -92.448 Base-Backbone interact. energy: -0.147 local terms energy: -101.598973 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -286.810198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.810198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.810198 (E_RNA) where: Base-Base interactions energy: -179.197 where: short stacking energy: -79.041 Base-Backbone interact. energy: -0.299 local terms energy: -107.314549 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -17.614 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -123.966104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.966104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.966104 (E_RNA) where: Base-Base interactions energy: -43.497 where: short stacking energy: -36.671 Base-Backbone interact. energy: 1.405 local terms energy: -81.874293 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -3.557 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: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -537.904171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.904171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904171 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.001 local terms energy: -143.269993 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -537.081188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.081188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.081188 (E_RNA) where: Base-Base interactions energy: -395.433 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.042 local terms energy: -141.606439 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -529.821902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.821902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.821902 (E_RNA) where: Base-Base interactions energy: -382.834 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.002 local terms energy: -147.571750 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -504.880026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.880026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.880026 (E_RNA) where: Base-Base interactions energy: -375.919 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.005 local terms energy: -128.956124 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -436.401901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.401901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.401901 (E_RNA) where: Base-Base interactions energy: -311.593 where: short stacking energy: -113.881 Base-Backbone interact. energy: -1.703 local terms energy: -125.016288 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -413.914147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.914147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.914147 (E_RNA) where: Base-Base interactions energy: -306.351 where: short stacking energy: -116.732 Base-Backbone interact. energy: 3.037 local terms energy: -110.600223 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -311.489713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.489713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.489713 (E_RNA) where: Base-Base interactions energy: -204.799 where: short stacking energy: -93.162 Base-Backbone interact. energy: 0.424 local terms energy: -107.158489 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -283.099901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.099901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.099901 (E_RNA) where: Base-Base interactions energy: -188.370 where: short stacking energy: -72.597 Base-Backbone interact. energy: -0.833 local terms energy: -93.896595 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -301.939683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.939683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.939683 (E_RNA) where: Base-Base interactions energy: -197.290 where: short stacking energy: -80.116 Base-Backbone interact. energy: -0.275 local terms energy: -104.374959 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -127.226635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.226635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.226635 (E_RNA) where: Base-Base interactions energy: -49.579 where: short stacking energy: -32.646 Base-Backbone interact. energy: -0.028 local terms energy: -77.618923 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -2.956 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: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -543.218810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.218810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.218810 (E_RNA) where: Base-Base interactions energy: -390.770 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.122 local terms energy: -152.327035 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -533.051604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.051604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.051604 (E_RNA) where: Base-Base interactions energy: -388.533 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.001 local terms energy: -144.517353 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -514.867231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.867231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.867231 (E_RNA) where: Base-Base interactions energy: -371.482 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.026 local terms energy: -143.358903 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -518.545777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.545777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.545777 (E_RNA) where: Base-Base interactions energy: -372.057 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.159 local terms energy: -146.329857 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -439.523409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.523409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.523409 (E_RNA) where: Base-Base interactions energy: -316.774 where: short stacking energy: -118.979 Base-Backbone interact. energy: -1.228 local terms energy: -121.520870 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -419.144954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.144954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.144954 (E_RNA) where: Base-Base interactions energy: -307.051 where: short stacking energy: -126.819 Base-Backbone interact. energy: 4.697 local terms energy: -116.791648 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -364.539460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.539460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.539460 (E_RNA) where: Base-Base interactions energy: -266.324 where: short stacking energy: -106.078 Base-Backbone interact. energy: 0.346 local terms energy: -98.561461 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -301.741088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.741088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.741088 (E_RNA) where: Base-Base interactions energy: -198.961 where: short stacking energy: -89.911 Base-Backbone interact. energy: -0.286 local terms energy: -103.626330 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -29.725 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: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -268.402485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.402485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.402485 (E_RNA) where: Base-Base interactions energy: -177.271 where: short stacking energy: -73.218 Base-Backbone interact. energy: 0.354 local terms energy: -91.485158 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -120.846421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.846421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.846421 (E_RNA) where: Base-Base interactions energy: -40.599 where: short stacking energy: -34.313 Base-Backbone interact. energy: -0.612 local terms energy: -80.638721 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -1.749 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: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -536.134665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.134665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.134665 (E_RNA) where: Base-Base interactions energy: -383.066 where: short stacking energy: -147.445 Base-Backbone interact. energy: -0.016 local terms energy: -153.052462 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -531.482594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.482594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.482594 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -148.480 Base-Backbone interact. energy: -0.397 local terms energy: -144.651757 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -508.422487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.422487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.422487 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -144.579 Base-Backbone interact. energy: -0.003 local terms energy: -136.584924 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -519.179192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.179192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.179192 (E_RNA) where: Base-Base interactions energy: -371.793 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.293 local terms energy: -147.093484 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -454.556905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.556905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.556905 (E_RNA) where: Base-Base interactions energy: -326.216 where: short stacking energy: -117.163 Base-Backbone interact. energy: -1.326 local terms energy: -127.014816 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -397.940561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.940561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.940561 (E_RNA) where: Base-Base interactions energy: -280.247 where: short stacking energy: -107.908 Base-Backbone interact. energy: -0.157 local terms energy: -117.537287 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -322.802030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.802030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.802030 (E_RNA) where: Base-Base interactions energy: -213.521 where: short stacking energy: -96.746 Base-Backbone interact. energy: -0.037 local terms energy: -109.243865 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -343.090370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.090370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.090370 (E_RNA) where: Base-Base interactions energy: -235.894 where: short stacking energy: -94.486 Base-Backbone interact. energy: -0.030 local terms energy: -107.294996 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -267.343281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.343281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.343281 (E_RNA) where: Base-Base interactions energy: -165.720 where: short stacking energy: -70.322 Base-Backbone interact. energy: 0.794 local terms energy: -102.417156 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -129.025843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.025843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.025843 (E_RNA) where: Base-Base interactions energy: -48.693 where: short stacking energy: -36.309 Base-Backbone interact. energy: -1.444 local terms energy: -78.888153 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -533.284352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.284352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.284352 (E_RNA) where: Base-Base interactions energy: -390.813 where: short stacking energy: -147.564 Base-Backbone interact. energy: -0.079 local terms energy: -142.392904 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -537.438360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.438360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.438360 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.000 local terms energy: -143.751836 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -510.803584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.803584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.803584 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.157 local terms energy: -132.678844 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -38.295 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: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -514.757421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.757421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.757421 (E_RNA) where: Base-Base interactions energy: -383.327 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.003 local terms energy: -131.427433 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -448.612288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.612288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.612288 (E_RNA) where: Base-Base interactions energy: -326.219 where: short stacking energy: -120.520 Base-Backbone interact. energy: -0.236 local terms energy: -122.156830 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -31.534 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: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -425.310952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.310952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.310952 (E_RNA) where: Base-Base interactions energy: -300.535 where: short stacking energy: -101.445 Base-Backbone interact. energy: -0.540 local terms energy: -124.235847 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -348.377288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.377288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.377288 (E_RNA) where: Base-Base interactions energy: -239.768 where: short stacking energy: -101.273 Base-Backbone interact. energy: -0.849 local terms energy: -107.760618 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -8.884 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: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -350.146099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.146099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.146099 (E_RNA) where: Base-Base interactions energy: -250.751 where: short stacking energy: -101.781 Base-Backbone interact. energy: -0.117 local terms energy: -99.277843 where: bonds (distance) C4'-P energy: -6.056 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -289.107168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.107168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.107168 (E_RNA) where: Base-Base interactions energy: -180.270 where: short stacking energy: -78.050 Base-Backbone interact. energy: -1.552 local terms energy: -107.526136 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -118.267921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.267921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.267921 (E_RNA) where: Base-Base interactions energy: -54.771 where: short stacking energy: -38.294 Base-Backbone interact. energy: 0.332 local terms energy: -63.828630 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -530.718470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.718470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718470 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.004 local terms energy: -149.275022 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -534.613870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.613870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.613870 (E_RNA) where: Base-Base interactions energy: -393.940 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.001 local terms energy: -141.211787 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -530.373467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.373467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.373467 (E_RNA) where: Base-Base interactions energy: -377.723 where: short stacking energy: -142.035 Base-Backbone interact. energy: -0.099 local terms energy: -152.551571 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -504.847027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.847027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.847027 (E_RNA) where: Base-Base interactions energy: -378.122 where: short stacking energy: -144.581 Base-Backbone interact. energy: -0.001 local terms energy: -126.724516 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -430.370785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.370785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.370785 (E_RNA) where: Base-Base interactions energy: -304.785 where: short stacking energy: -110.087 Base-Backbone interact. energy: -0.234 local terms energy: -125.352034 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -423.258368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.258368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.258368 (E_RNA) where: Base-Base interactions energy: -307.533 where: short stacking energy: -107.440 Base-Backbone interact. energy: -1.049 local terms energy: -114.676851 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -26.955 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: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -331.150212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.150212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.150212 (E_RNA) where: Base-Base interactions energy: -237.257 where: short stacking energy: -88.622 Base-Backbone interact. energy: -0.724 local terms energy: -93.169433 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -23.093 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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -306.219597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.219597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.219597 (E_RNA) where: Base-Base interactions energy: -188.650 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.650 local terms energy: -116.919299 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -291.862716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.862716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.862716 (E_RNA) where: Base-Base interactions energy: -197.828 where: short stacking energy: -76.158 Base-Backbone interact. energy: -1.082 local terms energy: -92.952345 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -107.530689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.530689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.530689 (E_RNA) where: Base-Base interactions energy: -31.882 where: short stacking energy: -30.499 Base-Backbone interact. energy: 0.621 local terms energy: -76.270438 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -2.278 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: 71 Temperature: 0.900000 Total energy: -532.536961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.536961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.536961 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.247 local terms energy: -144.869482 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -44.702 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: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -530.844936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.844936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.844936 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.042 local terms energy: -144.706439 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -44.741 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -535.823566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.823566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.823566 (E_RNA) where: Base-Base interactions energy: -388.323 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.005 local terms energy: -147.888824 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -501.478141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.478141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.478141 (E_RNA) where: Base-Base interactions energy: -377.782 where: short stacking energy: -146.940 Base-Backbone interact. energy: -0.001 local terms energy: -123.695130 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -38.766 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -418.361888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.361888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.361888 (E_RNA) where: Base-Base interactions energy: -289.752 where: short stacking energy: -121.995 Base-Backbone interact. energy: -0.444 local terms energy: -128.165199 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -431.505669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.505669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.505669 (E_RNA) where: Base-Base interactions energy: -311.200 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.724 local terms energy: -121.235198 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -391.087971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.087971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.087971 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.058 local terms energy: -122.759250 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -29.023 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: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -307.201842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.201842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.201842 (E_RNA) where: Base-Base interactions energy: -203.272 where: short stacking energy: -91.988 Base-Backbone interact. energy: -0.195 local terms energy: -103.735414 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -20.498 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -289.339567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.339567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.339567 (E_RNA) where: Base-Base interactions energy: -181.084 where: short stacking energy: -87.336 Base-Backbone interact. energy: 0.015 local terms energy: -108.270251 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -16.296 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -119.491244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.491244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.491244 (E_RNA) where: Base-Base interactions energy: -49.596 where: short stacking energy: -41.320 Base-Backbone interact. energy: 0.178 local terms energy: -71.280262 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: 4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -528.015266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.015266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.015266 (E_RNA) where: Base-Base interactions energy: -388.322 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.010 local terms energy: -139.682999 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -539.140741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.140741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.140741 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.000 local terms energy: -147.966027 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -530.542641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.542641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.542641 (E_RNA) where: Base-Base interactions energy: -384.004 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.000 local terms energy: -148.453310 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -505.872419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.872419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.872419 (E_RNA) where: Base-Base interactions energy: -377.073 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.001 local terms energy: -129.016105 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -441.104525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.104525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.104525 (E_RNA) where: Base-Base interactions energy: -315.230 where: short stacking energy: -118.347 Base-Backbone interact. energy: -1.697 local terms energy: -125.226522 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -414.395971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.395971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.395971 (E_RNA) where: Base-Base interactions energy: -297.735 where: short stacking energy: -116.314 Base-Backbone interact. energy: -0.388 local terms energy: -116.273822 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -17.933 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -398.443337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.443337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.443337 (E_RNA) where: Base-Base interactions energy: -291.300 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.035 local terms energy: -107.108721 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -313.587837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.587837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.587837 (E_RNA) where: Base-Base interactions energy: -214.855 where: short stacking energy: -94.638 Base-Backbone interact. energy: -0.262 local terms energy: -98.470810 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -274.594910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.594910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.594910 (E_RNA) where: Base-Base interactions energy: -169.096 where: short stacking energy: -76.920 Base-Backbone interact. energy: -2.155 local terms energy: -103.343798 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -111.366303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.366303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.366303 (E_RNA) where: Base-Base interactions energy: -37.601 where: short stacking energy: -26.199 Base-Backbone interact. energy: -0.476 local terms energy: -73.289717 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: 3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -529.358033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.358033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.358033 (E_RNA) where: Base-Base interactions energy: -382.727 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.001 local terms energy: -146.630127 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -523.397035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.397035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.397035 (E_RNA) where: Base-Base interactions energy: -382.211 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.001 local terms energy: -141.504571 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -21.182 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: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -529.592982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.592982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.592982 (E_RNA) where: Base-Base interactions energy: -376.375 where: short stacking energy: -141.724 Base-Backbone interact. energy: -0.000 local terms energy: -153.275958 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -506.678954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.678954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.678954 (E_RNA) where: Base-Base interactions energy: -384.146 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.124 local terms energy: -123.121864 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -451.061410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.061410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.061410 (E_RNA) where: Base-Base interactions energy: -329.000 where: short stacking energy: -124.841 Base-Backbone interact. energy: 0.421 local terms energy: -122.483285 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -428.482957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.482957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.482957 (E_RNA) where: Base-Base interactions energy: -311.442 where: short stacking energy: -124.237 Base-Backbone interact. energy: -0.980 local terms energy: -116.871082 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -402.062118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.062118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.062118 (E_RNA) where: Base-Base interactions energy: -287.386 where: short stacking energy: -109.310 Base-Backbone interact. energy: 1.112 local terms energy: -115.787683 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -27.759 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: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -309.001370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.001370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.001370 (E_RNA) where: Base-Base interactions energy: -206.655 where: short stacking energy: -88.049 Base-Backbone interact. energy: -0.133 local terms energy: -102.213232 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -22.315 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: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -280.345877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.345877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.345877 (E_RNA) where: Base-Base interactions energy: -185.520 where: short stacking energy: -78.555 Base-Backbone interact. energy: -0.822 local terms energy: -94.004052 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -135.284846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.284846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.284846 (E_RNA) where: Base-Base interactions energy: -48.768 where: short stacking energy: -48.768 Base-Backbone interact. energy: 0.635 local terms energy: -87.342320 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: 1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -529.345787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.345787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.345787 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.003 local terms energy: -144.524261 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -531.345575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.345575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.345575 (E_RNA) where: Base-Base interactions energy: -392.066 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.158 local terms energy: -139.121503 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -514.397920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.397920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.397920 (E_RNA) where: Base-Base interactions energy: -377.725 where: short stacking energy: -141.135 Base-Backbone interact. energy: -0.006 local terms energy: -138.327305 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -526.008370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.008370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.008370 (E_RNA) where: Base-Base interactions energy: -386.864 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.002 local terms energy: -139.142597 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -45.037 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: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -440.125196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.125196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.125196 (E_RNA) where: Base-Base interactions energy: -310.941 where: short stacking energy: -119.320 Base-Backbone interact. energy: -0.798 local terms energy: -130.501212 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -435.621175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.621175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.621175 (E_RNA) where: Base-Base interactions energy: -316.747 where: short stacking energy: -122.206 Base-Backbone interact. energy: -2.141 local terms energy: -118.861969 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -411.437573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.437573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.437573 (E_RNA) where: Base-Base interactions energy: -289.188 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.118 local terms energy: -122.131992 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -27.158 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -309.068634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.068634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.068634 (E_RNA) where: Base-Base interactions energy: -196.316 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.164 local terms energy: -112.588386 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -290.658510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.658510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.658510 (E_RNA) where: Base-Base interactions energy: -194.283 where: short stacking energy: -83.926 Base-Backbone interact. energy: -0.266 local terms energy: -96.109928 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -114.882185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.882185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.882185 (E_RNA) where: Base-Base interactions energy: -48.177 where: short stacking energy: -44.584 Base-Backbone interact. energy: 4.050 local terms energy: -70.788715 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -9.389 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: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -534.409280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.409280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.409280 (E_RNA) where: Base-Base interactions energy: -385.784 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.021 local terms energy: -148.604107 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -516.593493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.593493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.593493 (E_RNA) where: Base-Base interactions energy: -378.187 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.578 local terms energy: -137.828674 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -39.380 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -532.120777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.120777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.120777 (E_RNA) where: Base-Base interactions energy: -388.485 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.002 local terms energy: -143.634296 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -530.247774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.247774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.247774 (E_RNA) where: Base-Base interactions energy: -384.139 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.122 local terms energy: -146.082985 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -440.684799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.684799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.684799 (E_RNA) where: Base-Base interactions energy: -313.763 where: short stacking energy: -124.890 Base-Backbone interact. energy: -0.307 local terms energy: -128.179698 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -445.577729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.577729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.577729 (E_RNA) where: Base-Base interactions energy: -324.743 where: short stacking energy: -126.377 Base-Backbone interact. energy: -0.722 local terms energy: -120.113403 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -403.394650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.394650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.394650 (E_RNA) where: Base-Base interactions energy: -280.259 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.488 local terms energy: -122.648355 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -295.815607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.815607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.815607 (E_RNA) where: Base-Base interactions energy: -189.804 where: short stacking energy: -85.436 Base-Backbone interact. energy: -0.470 local terms energy: -105.754347 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -304.515110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.515110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.515110 (E_RNA) where: Base-Base interactions energy: -202.340 where: short stacking energy: -96.592 Base-Backbone interact. energy: -0.227 local terms energy: -101.947720 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -121.955909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.955909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.955909 (E_RNA) where: Base-Base interactions energy: -49.596 where: short stacking energy: -42.320 Base-Backbone interact. energy: 2.012 local terms energy: -74.371596 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: 0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -540.271179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.271179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.271179 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.002 local terms energy: -150.932807 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -521.037760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.037760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.037760 (E_RNA) where: Base-Base interactions energy: -387.689 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.002 local terms energy: -134.061701 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -529.595241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.595241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.595241 (E_RNA) where: Base-Base interactions energy: -380.213 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.042 local terms energy: -149.339961 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -524.858941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.858941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.858941 (E_RNA) where: Base-Base interactions energy: -380.561 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.001 local terms energy: -144.296736 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -459.502504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.502504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.502504 (E_RNA) where: Base-Base interactions energy: -344.854 where: short stacking energy: -132.992 Base-Backbone interact. energy: -0.820 local terms energy: -113.827936 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -9.586 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -426.003097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.003097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.003097 (E_RNA) where: Base-Base interactions energy: -300.708 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.447 local terms energy: -124.848780 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -414.610818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.610818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.610818 (E_RNA) where: Base-Base interactions energy: -291.155 where: short stacking energy: -123.029 Base-Backbone interact. energy: 0.531 local terms energy: -123.986969 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -308.085127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.085127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.085127 (E_RNA) where: Base-Base interactions energy: -200.472 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.635 local terms energy: -108.425628 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -300.569094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.569094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.569094 (E_RNA) where: Base-Base interactions energy: -201.150 where: short stacking energy: -90.835 Base-Backbone interact. energy: -0.265 local terms energy: -99.154010 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -118.048343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.048343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.048343 (E_RNA) where: Base-Base interactions energy: -50.209 where: short stacking energy: -48.283 Base-Backbone interact. energy: -0.375 local terms energy: -67.464405 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -535.908161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.908161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.908161 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.031 local terms energy: -151.651095 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -537.295286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.295286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.295286 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.002 local terms energy: -152.323307 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -516.771589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.771589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.771589 (E_RNA) where: Base-Base interactions energy: -373.005 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.002 local terms energy: -143.764753 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -516.900601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.900601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.900601 (E_RNA) where: Base-Base interactions energy: -368.860 where: short stacking energy: -140.003 Base-Backbone interact. energy: -0.129 local terms energy: -147.911824 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -453.306010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.306010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.306010 (E_RNA) where: Base-Base interactions energy: -329.784 where: short stacking energy: -127.096 Base-Backbone interact. energy: -0.743 local terms energy: -123.020988 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -437.290967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.290967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.290967 (E_RNA) where: Base-Base interactions energy: -307.397 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.521 local terms energy: -129.372519 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -414.445139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.445139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.445139 (E_RNA) where: Base-Base interactions energy: -294.202 where: short stacking energy: -116.149 Base-Backbone interact. energy: -0.323 local terms energy: -120.171103 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -306.075198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.075198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.075198 (E_RNA) where: Base-Base interactions energy: -199.817 where: short stacking energy: -86.894 Base-Backbone interact. energy: -0.443 local terms energy: -105.815504 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -288.946388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.946388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.946388 (E_RNA) where: Base-Base interactions energy: -191.072 where: short stacking energy: -74.630 Base-Backbone interact. energy: -0.981 local terms energy: -96.893961 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -113.226485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.226485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.226485 (E_RNA) where: Base-Base interactions energy: -37.360 where: short stacking energy: -28.679 Base-Backbone interact. energy: -0.467 local terms energy: -75.399101 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -5.446 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: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -542.631936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.631936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.631936 (E_RNA) where: Base-Base interactions energy: -383.886 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.000 local terms energy: -158.745433 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -535.859602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.859602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.859602 (E_RNA) where: Base-Base interactions energy: -390.665 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.046 local terms energy: -145.149311 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -45.039 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: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -527.299415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.299415 (E_RNA) where: Base-Base interactions energy: -378.789 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.001 local terms energy: -148.509361 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -513.580093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.580093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.580093 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.004 local terms energy: -125.751420 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -432.491806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.491806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.491806 (E_RNA) where: Base-Base interactions energy: -306.302 where: short stacking energy: -124.445 Base-Backbone interact. energy: 0.433 local terms energy: -126.622537 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -428.443574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.443574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.443574 (E_RNA) where: Base-Base interactions energy: -303.250 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.156 local terms energy: -125.423685 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -419.195952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.195952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.195952 (E_RNA) where: Base-Base interactions energy: -295.419 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.904 local terms energy: -123.770686 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -315.838492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.838492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.838492 (E_RNA) where: Base-Base interactions energy: -200.331 where: short stacking energy: -89.730 Base-Backbone interact. energy: 0.277 local terms energy: -115.933786 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -281.474030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.474030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.474030 (E_RNA) where: Base-Base interactions energy: -188.473 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.846 local terms energy: -92.965113 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -18.223 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: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -122.527675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.527675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.527675 (E_RNA) where: Base-Base interactions energy: -44.521 where: short stacking energy: -18.222 Base-Backbone interact. energy: -0.628 local terms energy: -77.746776 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: 7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -535.026066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.026066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.026066 (E_RNA) where: Base-Base interactions energy: -382.709 where: short stacking energy: -149.985 Base-Backbone interact. energy: 0.229 local terms energy: -152.545934 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -46.593 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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -534.637203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.637203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.637203 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.239 local terms energy: -147.185638 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -517.712123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.712123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.712123 (E_RNA) where: Base-Base interactions energy: -370.858 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.000 local terms energy: -146.853531 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -517.268312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.268312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.268312 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.001 local terms energy: -137.185343 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -481.377290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.377290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.377290 (E_RNA) where: Base-Base interactions energy: -350.876 where: short stacking energy: -132.311 Base-Backbone interact. energy: -0.095 local terms energy: -130.405674 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -39.424 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: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -463.586609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.586609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.586609 (E_RNA) where: Base-Base interactions energy: -329.457 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.066 local terms energy: -134.063183 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -418.115073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.115073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.115073 (E_RNA) where: Base-Base interactions energy: -311.814 where: short stacking energy: -113.256 Base-Backbone interact. energy: 1.802 local terms energy: -108.103112 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -28.936 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -290.884823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.884823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.884823 (E_RNA) where: Base-Base interactions energy: -195.616 where: short stacking energy: -91.157 Base-Backbone interact. energy: -0.092 local terms energy: -95.176806 where: bonds (distance) C4'-P energy: -7.048 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -295.624654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.624654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.624654 (E_RNA) where: Base-Base interactions energy: -194.584 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.098 local terms energy: -100.943245 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -124.238936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.238936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.238936 (E_RNA) where: Base-Base interactions energy: -48.590 where: short stacking energy: -31.469 Base-Backbone interact. energy: -0.038 local terms energy: -75.610559 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: 4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -541.347238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.347238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347238 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.576 local terms energy: -157.852325 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -543.943896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.943896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943896 (E_RNA) where: Base-Base interactions energy: -388.047 where: short stacking energy: -151.314 Base-Backbone interact. energy: -0.000 local terms energy: -155.896627 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -526.551694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.551694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551694 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.123 local terms energy: -146.685397 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -517.418337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.418337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.418337 (E_RNA) where: Base-Base interactions energy: -378.591 where: short stacking energy: -144.238 Base-Backbone interact. energy: 0.036 local terms energy: -138.863560 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -513.317280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.317280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.317280 (E_RNA) where: Base-Base interactions energy: -367.708 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.005 local terms energy: -145.603929 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -500.956663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.956663 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.001 local terms energy: -134.525365 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -447.975159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.975159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.975159 (E_RNA) where: Base-Base interactions energy: -323.596 where: short stacking energy: -128.503 Base-Backbone interact. energy: 5.443 local terms energy: -129.821911 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.070 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: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -301.145185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.145185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.145185 (E_RNA) where: Base-Base interactions energy: -195.621 where: short stacking energy: -91.950 Base-Backbone interact. energy: -0.665 local terms energy: -104.859672 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -286.509046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.509046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.509046 (E_RNA) where: Base-Base interactions energy: -183.813 where: short stacking energy: -86.357 Base-Backbone interact. energy: -0.122 local terms energy: -102.574665 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -18.581 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -117.154474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.154474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.154474 (E_RNA) where: Base-Base interactions energy: -31.632 where: short stacking energy: -25.498 Base-Backbone interact. energy: 0.215 local terms energy: -85.737135 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: 5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -543.410705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.410705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.410705 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.001 local terms energy: -151.334410 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -540.148342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.148342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.148342 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.157 local terms energy: -145.362775 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -533.063910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.063910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.063910 (E_RNA) where: Base-Base interactions energy: -378.667 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.001 local terms energy: -154.395942 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -521.394372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.394372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394372 (E_RNA) where: Base-Base interactions energy: -376.389 where: short stacking energy: -138.441 Base-Backbone interact. energy: -0.011 local terms energy: -144.994961 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -506.784477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.784477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.784477 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.005 local terms energy: -128.951188 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -40.877 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: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -502.037694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.037694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.037694 (E_RNA) where: Base-Base interactions energy: -369.167 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.041 local terms energy: -132.829548 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -445.389015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.389015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.389015 (E_RNA) where: Base-Base interactions energy: -324.126 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.207 local terms energy: -121.654160 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -294.199822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.199822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.199822 (E_RNA) where: Base-Base interactions energy: -191.010 where: short stacking energy: -86.825 Base-Backbone interact. energy: -1.257 local terms energy: -101.933375 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -304.515023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.515023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.515023 (E_RNA) where: Base-Base interactions energy: -201.601 where: short stacking energy: -86.075 Base-Backbone interact. energy: 0.287 local terms energy: -103.201009 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -136.270957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.270957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.270957 (E_RNA) where: Base-Base interactions energy: -49.434 where: short stacking energy: -41.396 Base-Backbone interact. energy: -0.286 local terms energy: -86.550691 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -536.967329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.967329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.967329 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.001 local terms energy: -150.370910 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -535.984739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.984739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.984739 (E_RNA) where: Base-Base interactions energy: -389.779 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.000 local terms energy: -146.204793 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -518.389986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.389986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.389986 (E_RNA) where: Base-Base interactions energy: -375.550 where: short stacking energy: -138.301 Base-Backbone interact. energy: -0.126 local terms energy: -142.713722 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -523.216019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.216019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.216019 (E_RNA) where: Base-Base interactions energy: -377.531 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.014 local terms energy: -145.670878 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -512.191832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.191832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.191832 (E_RNA) where: Base-Base interactions energy: -369.747 where: short stacking energy: -138.091 Base-Backbone interact. energy: -0.042 local terms energy: -142.442850 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -485.696471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.696471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.696471 (E_RNA) where: Base-Base interactions energy: -362.723 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.098 local terms energy: -124.686330 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -449.398599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.398599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.398599 (E_RNA) where: Base-Base interactions energy: -325.596 where: short stacking energy: -115.985 Base-Backbone interact. energy: -0.412 local terms energy: -123.390117 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -31.323 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -301.170645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.170645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.170645 (E_RNA) where: Base-Base interactions energy: -185.942 where: short stacking energy: -88.994 Base-Backbone interact. energy: -0.053 local terms energy: -115.175228 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -24.861 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -304.792792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.792792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.792792 (E_RNA) where: Base-Base interactions energy: -203.557 where: short stacking energy: -95.467 Base-Backbone interact. energy: -0.089 local terms energy: -101.189334 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -110.579506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.579506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.579506 (E_RNA) where: Base-Base interactions energy: -35.140 where: short stacking energy: -35.140 Base-Backbone interact. energy: -0.950 local terms energy: -74.489271 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: 3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -535.884905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.884905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.884905 (E_RNA) where: Base-Base interactions energy: -389.060 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.061 local terms energy: -146.763737 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -533.642604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.642604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.642604 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.009 local terms energy: -141.271991 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -515.310401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.310401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.310401 (E_RNA) where: Base-Base interactions energy: -385.499 where: short stacking energy: -147.212 Base-Backbone interact. energy: -0.002 local terms energy: -129.809545 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -44.003 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -520.120890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.120890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.120890 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -141.251 Base-Backbone interact. energy: -0.000 local terms energy: -148.071348 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -514.589637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.589637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.589637 (E_RNA) where: Base-Base interactions energy: -385.414 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.041 local terms energy: -129.485291 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -494.002352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.002352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.002352 (E_RNA) where: Base-Base interactions energy: -372.911 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.011 local terms energy: -124.155462 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -435.553352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.553352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.553352 (E_RNA) where: Base-Base interactions energy: -320.544 where: short stacking energy: -122.191 Base-Backbone interact. energy: -0.285 local terms energy: -114.724473 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -320.505450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.505450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.505450 (E_RNA) where: Base-Base interactions energy: -201.184 where: short stacking energy: -94.855 Base-Backbone interact. energy: -0.558 local terms energy: -118.762870 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -305.533109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.533109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.533109 (E_RNA) where: Base-Base interactions energy: -208.004 where: short stacking energy: -91.298 Base-Backbone interact. energy: 0.133 local terms energy: -97.662221 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -136.604833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.604833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.604833 (E_RNA) where: Base-Base interactions energy: -59.793 where: short stacking energy: -32.523 Base-Backbone interact. energy: 2.014 local terms energy: -78.826042 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: 2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -533.156538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.156538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.156538 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.587 local terms energy: -142.103879 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -526.390186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.390186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390186 (E_RNA) where: Base-Base interactions energy: -380.649 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.001 local terms energy: -145.740662 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -522.432769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.432769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.432769 (E_RNA) where: Base-Base interactions energy: -381.867 where: short stacking energy: -144.615 Base-Backbone interact. energy: -0.005 local terms energy: -141.473779 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -525.237141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.237141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.237141 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.587 local terms energy: -137.109646 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -491.124266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.124266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.124266 (E_RNA) where: Base-Base interactions energy: -365.382 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.174 local terms energy: -125.568046 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -501.030907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.030907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.030907 (E_RNA) where: Base-Base interactions energy: -364.861 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.280 local terms energy: -137.823328 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -430.263623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.263623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.263623 (E_RNA) where: Base-Base interactions energy: -309.203 where: short stacking energy: -122.566 Base-Backbone interact. energy: -0.760 local terms energy: -120.299899 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -306.952860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.952860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.952860 (E_RNA) where: Base-Base interactions energy: -186.842 where: short stacking energy: -80.493 Base-Backbone interact. energy: -0.250 local terms energy: -119.860969 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -19.761 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -295.626744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.626744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.626744 (E_RNA) where: Base-Base interactions energy: -186.545 where: short stacking energy: -83.841 Base-Backbone interact. energy: -0.721 local terms energy: -108.360710 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -118.423924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.423924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.423924 (E_RNA) where: Base-Base interactions energy: -43.891 where: short stacking energy: -32.323 Base-Backbone interact. energy: -0.969 local terms energy: -74.119483 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: 0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -538.413530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.413530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.413530 (E_RNA) where: Base-Base interactions energy: -394.675 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.025 local terms energy: -143.713481 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -533.245529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.245529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.245529 (E_RNA) where: Base-Base interactions energy: -387.306 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.012 local terms energy: -145.927398 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -43.123 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: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -525.839920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.839920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.839920 (E_RNA) where: Base-Base interactions energy: -382.822 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.002 local terms energy: -143.015559 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -509.838561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.838561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.838561 (E_RNA) where: Base-Base interactions energy: -373.577 where: short stacking energy: -140.857 Base-Backbone interact. energy: -0.000 local terms energy: -137.394980 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -42.205 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -528.902072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.902072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.902072 (E_RNA) where: Base-Base interactions energy: -381.573 where: short stacking energy: -149.252 Base-Backbone interact. energy: -0.000 local terms energy: -147.328273 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -447.425110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.425110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.425110 (E_RNA) where: Base-Base interactions energy: -327.692 where: short stacking energy: -120.751 Base-Backbone interact. energy: 4.476 local terms energy: -124.866383 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -504.720301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.720301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.720301 (E_RNA) where: Base-Base interactions energy: -371.199 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.001 local terms energy: -134.170186 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -302.992788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.992788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.992788 (E_RNA) where: Base-Base interactions energy: -203.454 where: short stacking energy: -91.320 Base-Backbone interact. energy: -0.098 local terms energy: -99.441417 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -271.813195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.813195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.813195 (E_RNA) where: Base-Base interactions energy: -172.977 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.841 local terms energy: -97.994721 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -116.203788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.203788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.203788 (E_RNA) where: Base-Base interactions energy: -31.044 where: short stacking energy: -27.149 Base-Backbone interact. energy: -0.822 local terms energy: -85.409094 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -538.752996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.752996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.752996 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.000 local terms energy: -147.071708 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -41.747 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -522.521592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.521592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.521592 (E_RNA) where: Base-Base interactions energy: -380.583 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.001 local terms energy: -141.938196 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -512.088016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.088016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.088016 (E_RNA) where: Base-Base interactions energy: -379.595 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.040 local terms energy: -132.453664 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -40.847 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: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -513.749337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.749337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.749337 (E_RNA) where: Base-Base interactions energy: -378.531 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.001 local terms energy: -137.138931 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -504.576991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.576991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.576991 (E_RNA) where: Base-Base interactions energy: -372.614 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.224 local terms energy: -131.738043 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -455.551301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.551301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.551301 (E_RNA) where: Base-Base interactions energy: -345.396 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.765 local terms energy: -109.390070 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -33.234 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: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -477.013349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.013349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.013349 (E_RNA) where: Base-Base interactions energy: -352.781 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.033 local terms energy: -124.198758 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -297.608340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.608340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.608340 (E_RNA) where: Base-Base interactions energy: -191.704 where: short stacking energy: -81.418 Base-Backbone interact. energy: -0.237 local terms energy: -105.666678 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -251.996127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.996127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.996127 (E_RNA) where: Base-Base interactions energy: -158.073 where: short stacking energy: -65.849 Base-Backbone interact. energy: -0.552 local terms energy: -95.114373 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -114.557679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.557679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.557679 (E_RNA) where: Base-Base interactions energy: -42.819 where: short stacking energy: -35.915 Base-Backbone interact. energy: -0.160 local terms energy: -71.579261 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -535.850837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.850837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.850837 (E_RNA) where: Base-Base interactions energy: -385.799 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.045 local terms energy: -150.006294 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -521.956890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.956890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.956890 (E_RNA) where: Base-Base interactions energy: -382.582 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.129 local terms energy: -139.246175 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -41.472 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -531.306232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.306232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.306232 (E_RNA) where: Base-Base interactions energy: -391.141 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.124 local terms energy: -140.041618 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -518.008444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.008444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.008444 (E_RNA) where: Base-Base interactions energy: -375.681 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.004 local terms energy: -142.323621 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -503.590715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.590715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.590715 (E_RNA) where: Base-Base interactions energy: -372.467 where: short stacking energy: -144.228 Base-Backbone interact. energy: -0.577 local terms energy: -130.546814 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -42.995 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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -507.441149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.441149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.441149 (E_RNA) where: Base-Base interactions energy: -364.665 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.003 local terms energy: -143.008586 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -449.273896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.273896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.273896 (E_RNA) where: Base-Base interactions energy: -334.099 where: short stacking energy: -130.220 Base-Backbone interact. energy: 1.050 local terms energy: -116.224946 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -33.268 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -253.283203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.283203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.283203 (E_RNA) where: Base-Base interactions energy: -162.311 where: short stacking energy: -63.730 Base-Backbone interact. energy: -1.318 local terms energy: -89.654547 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -299.948316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.948316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.948316 (E_RNA) where: Base-Base interactions energy: -204.984 where: short stacking energy: -86.394 Base-Backbone interact. energy: 2.032 local terms energy: -96.996108 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -14.110 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: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -108.774110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.774110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.774110 (E_RNA) where: Base-Base interactions energy: -30.162 where: short stacking energy: -28.354 Base-Backbone interact. energy: 0.447 local terms energy: -79.059126 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: 4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -542.452287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.452287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.452287 (E_RNA) where: Base-Base interactions energy: -384.974 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.042 local terms energy: -157.435956 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -522.372971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.372971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.372971 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.002 local terms energy: -142.435747 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -41.762 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: 1.000000 Total energy: -525.189438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.189438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.189438 (E_RNA) where: Base-Base interactions energy: -377.746 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.043 local terms energy: -147.401148 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -505.875482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.875482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.875482 (E_RNA) where: Base-Base interactions energy: -370.663 where: short stacking energy: -142.462 Base-Backbone interact. energy: -0.290 local terms energy: -134.922326 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -508.508049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.508049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.508049 (E_RNA) where: Base-Base interactions energy: -374.807 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.212 local terms energy: -134.158683 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -502.975530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.975530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.975530 (E_RNA) where: Base-Base interactions energy: -373.958 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.664 local terms energy: -128.353106 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -481.107610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.107610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.107610 (E_RNA) where: Base-Base interactions energy: -348.404 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.925 local terms energy: -131.777788 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -283.897676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.897676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.897676 (E_RNA) where: Base-Base interactions energy: -177.226 where: short stacking energy: -72.399 Base-Backbone interact. energy: -1.456 local terms energy: -105.216386 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -302.459096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.459096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.459096 (E_RNA) where: Base-Base interactions energy: -202.919 where: short stacking energy: -92.340 Base-Backbone interact. energy: -0.158 local terms energy: -99.381682 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -145.603544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.603544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.603544 (E_RNA) where: Base-Base interactions energy: -69.599 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.620 local terms energy: -75.384919 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: 0.753 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: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -536.844733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.844733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.844733 (E_RNA) where: Base-Base interactions energy: -390.636 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.001 local terms energy: -146.208363 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -523.809814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.809814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.809814 (E_RNA) where: Base-Base interactions energy: -388.053 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.003 local terms energy: -135.753576 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -43.834 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -510.161131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.161131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.161131 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.173 local terms energy: -130.504536 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -525.172328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.172328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.172328 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -146.268 Base-Backbone interact. energy: -0.328 local terms energy: -143.237956 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -519.027609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.027609 (E_RNA) where: Base-Base interactions energy: -378.435 where: short stacking energy: -147.901 Base-Backbone interact. energy: 0.050 local terms energy: -140.658733 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -509.283027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.283027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.283027 (E_RNA) where: Base-Base interactions energy: -372.404 where: short stacking energy: -147.060 Base-Backbone interact. energy: -0.003 local terms energy: -136.876053 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -441.311744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.311744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.311744 (E_RNA) where: Base-Base interactions energy: -318.469 where: short stacking energy: -120.141 Base-Backbone interact. energy: -0.470 local terms energy: -122.373051 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -270.849261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.849261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.849261 (E_RNA) where: Base-Base interactions energy: -164.962 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.564 local terms energy: -105.731022 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -277.186472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.186472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.186472 (E_RNA) where: Base-Base interactions energy: -183.639 where: short stacking energy: -77.472 Base-Backbone interact. energy: -0.337 local terms energy: -93.884208 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -123.884448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.884448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.884448 (E_RNA) where: Base-Base interactions energy: -48.428 where: short stacking energy: -32.840 Base-Backbone interact. energy: -1.823 local terms energy: -73.633366 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -535.668811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.668811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.668811 (E_RNA) where: Base-Base interactions energy: -389.150 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.212 local terms energy: -146.306820 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -528.045469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.045469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.045469 (E_RNA) where: Base-Base interactions energy: -381.482 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.001 local terms energy: -146.563026 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -43.794 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -526.405764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.405764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.405764 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.000 local terms energy: -145.366646 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -518.540115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.540115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.540115 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.085 local terms energy: -138.226672 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -42.596 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -503.462423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.462423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.462423 (E_RNA) where: Base-Base interactions energy: -367.197 where: short stacking energy: -144.241 Base-Backbone interact. energy: -0.077 local terms energy: -136.188551 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -501.179875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.179875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.179875 (E_RNA) where: Base-Base interactions energy: -363.263 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.001 local terms energy: -137.916129 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -439.885777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.885777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.885777 (E_RNA) where: Base-Base interactions energy: -326.051 where: short stacking energy: -119.431 Base-Backbone interact. energy: -0.319 local terms energy: -113.515915 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -275.853272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.853272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.853272 (E_RNA) where: Base-Base interactions energy: -168.228 where: short stacking energy: -79.622 Base-Backbone interact. energy: -0.430 local terms energy: -107.195256 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -252.135741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.135741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.135741 (E_RNA) where: Base-Base interactions energy: -154.879 where: short stacking energy: -66.686 Base-Backbone interact. energy: -1.130 local terms energy: -96.126999 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -140.547141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.547141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.547141 (E_RNA) where: Base-Base interactions energy: -70.278 where: short stacking energy: -34.278 Base-Backbone interact. energy: 1.876 local terms energy: -72.145638 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -545.109080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.109080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.109080 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.000 local terms energy: -156.053083 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -540.718571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.718571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.718571 (E_RNA) where: Base-Base interactions energy: -390.911 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.000 local terms energy: -149.806845 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -521.125931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.125931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.125931 (E_RNA) where: Base-Base interactions energy: -380.625 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.601 local terms energy: -139.900617 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -46.087 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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -522.696332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.696332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.696332 (E_RNA) where: Base-Base interactions energy: -375.938 where: short stacking energy: -139.952 Base-Backbone interact. energy: -0.004 local terms energy: -146.753479 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -43.789 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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -507.031002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.031002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.031002 (E_RNA) where: Base-Base interactions energy: -374.258 where: short stacking energy: -142.027 Base-Backbone interact. energy: -0.019 local terms energy: -133.299741 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -502.671410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.671410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.671410 (E_RNA) where: Base-Base interactions energy: -359.700 where: short stacking energy: -141.556 Base-Backbone interact. energy: -0.005 local terms energy: -142.971273 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -422.336901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.336901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.336901 (E_RNA) where: Base-Base interactions energy: -308.640 where: short stacking energy: -120.899 Base-Backbone interact. energy: -0.060 local terms energy: -113.636230 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -31.679 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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -295.060864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.060864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.060864 (E_RNA) where: Base-Base interactions energy: -186.292 where: short stacking energy: -83.757 Base-Backbone interact. energy: 0.464 local terms energy: -109.232667 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -260.863660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.863660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.863660 (E_RNA) where: Base-Base interactions energy: -167.159 where: short stacking energy: -69.012 Base-Backbone interact. energy: -0.239 local terms energy: -93.464878 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -12.838 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: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -133.172297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.172297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.172297 (E_RNA) where: Base-Base interactions energy: -59.696 where: short stacking energy: -47.320 Base-Backbone interact. energy: -0.237 local terms energy: -75.470350 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -12.870 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: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -547.696696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.696696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.696696 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.000 local terms energy: -144.827435 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -537.991336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.991336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.991336 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.001 local terms energy: -146.937371 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -523.102235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.102235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102235 (E_RNA) where: Base-Base interactions energy: -383.865 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.042 local terms energy: -139.195209 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -21.234 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -523.940492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.940492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.940492 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.012 local terms energy: -145.933874 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -519.383609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.383609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.383609 (E_RNA) where: Base-Base interactions energy: -383.373 where: short stacking energy: -143.358 Base-Backbone interact. energy: -0.000 local terms energy: -136.010704 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -491.029456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.029456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.029456 (E_RNA) where: Base-Base interactions energy: -369.534 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.112 local terms energy: -121.660395 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -426.416283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.416283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.416283 (E_RNA) where: Base-Base interactions energy: -307.357 where: short stacking energy: -113.869 Base-Backbone interact. energy: -0.399 local terms energy: -118.660595 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -283.824155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.824155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.824155 (E_RNA) where: Base-Base interactions energy: -197.573 where: short stacking energy: -88.872 Base-Backbone interact. energy: -0.110 local terms energy: -86.140675 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -18.726 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: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -284.182248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.182248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.182248 (E_RNA) where: Base-Base interactions energy: -181.509 where: short stacking energy: -78.824 Base-Backbone interact. energy: -1.121 local terms energy: -101.552122 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -115.983520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.983520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.983520 (E_RNA) where: Base-Base interactions energy: -48.585 where: short stacking energy: -30.187 Base-Backbone interact. energy: 0.190 local terms energy: -67.588254 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: 5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -540.359523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.359523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.359523 (E_RNA) where: Base-Base interactions energy: -396.730 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.003 local terms energy: -143.626584 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -539.319674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.319674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.319674 (E_RNA) where: Base-Base interactions energy: -388.748 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.000 local terms energy: -150.571377 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -518.950790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.950790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.950790 (E_RNA) where: Base-Base interactions energy: -377.132 where: short stacking energy: -140.589 Base-Backbone interact. energy: -0.002 local terms energy: -141.816942 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -524.242507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.242507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.242507 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -148.668 Base-Backbone interact. energy: -0.012 local terms energy: -137.772645 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -511.555602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.555602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.555602 (E_RNA) where: Base-Base interactions energy: -381.066 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.034 local terms energy: -130.455037 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -474.639459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.639459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.639459 (E_RNA) where: Base-Base interactions energy: -348.769 where: short stacking energy: -133.100 Base-Backbone interact. energy: -0.001 local terms energy: -125.868734 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -434.008915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.008915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.008915 (E_RNA) where: Base-Base interactions energy: -318.179 where: short stacking energy: -116.897 Base-Backbone interact. energy: -0.407 local terms energy: -115.422298 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -27.239 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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -290.201740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.201740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.201740 (E_RNA) where: Base-Base interactions energy: -182.923 where: short stacking energy: -83.292 Base-Backbone interact. energy: -0.190 local terms energy: -107.932387 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -257.846290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.846290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.846290 (E_RNA) where: Base-Base interactions energy: -153.630 where: short stacking energy: -62.173 Base-Backbone interact. energy: -0.317 local terms energy: -103.899364 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -19.086 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -128.218319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.218319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.218319 (E_RNA) where: Base-Base interactions energy: -50.018 where: short stacking energy: -41.447 Base-Backbone interact. energy: 0.105 local terms energy: -78.543771 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -538.223322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.223322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.223322 (E_RNA) where: Base-Base interactions energy: -388.073 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.002 local terms energy: -150.148508 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -45.295 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -529.638946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.638946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.638946 (E_RNA) where: Base-Base interactions energy: -382.475 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.004 local terms energy: -147.159547 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -532.271184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.271184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.271184 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -146.488 Base-Backbone interact. energy: -0.237 local terms energy: -148.632093 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -518.324633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.324633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.324633 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -140.186 Base-Backbone interact. energy: -0.413 local terms energy: -146.193432 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -513.694847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.694847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.694847 (E_RNA) where: Base-Base interactions energy: -379.962 where: short stacking energy: -145.528 Base-Backbone interact. energy: -0.005 local terms energy: -133.728657 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -494.756685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.756685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.756685 (E_RNA) where: Base-Base interactions energy: -367.806 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.239 local terms energy: -126.855085 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -429.397427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.397427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.397427 (E_RNA) where: Base-Base interactions energy: -312.437 where: short stacking energy: -117.277 Base-Backbone interact. energy: -0.320 local terms energy: -120.005080 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -313.767080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.767080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.767080 (E_RNA) where: Base-Base interactions energy: -206.894 where: short stacking energy: -94.222 Base-Backbone interact. energy: -0.405 local terms energy: -106.468430 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -224.485105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.485105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.485105 (E_RNA) where: Base-Base interactions energy: -136.637 where: short stacking energy: -49.209 Base-Backbone interact. energy: -0.743 local terms energy: -88.336549 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -154.011147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.011147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.011147 (E_RNA) where: Base-Base interactions energy: -71.063 where: short stacking energy: -49.250 Base-Backbone interact. energy: -0.184 local terms energy: -82.764480 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -543.083587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.083587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.083587 (E_RNA) where: Base-Base interactions energy: -389.142 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.527 local terms energy: -153.414915 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -534.053628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.053628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.053628 (E_RNA) where: Base-Base interactions energy: -390.765 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.000 local terms energy: -143.288434 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -44.523 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: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -517.984567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.984567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.984567 (E_RNA) where: Base-Base interactions energy: -376.553 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.006 local terms energy: -142.409819 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -501.879949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.879949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.879949 (E_RNA) where: Base-Base interactions energy: -369.871 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.003 local terms energy: -132.006307 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -503.747141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.747141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.747141 (E_RNA) where: Base-Base interactions energy: -369.748 where: short stacking energy: -134.863 Base-Backbone interact. energy: -0.002 local terms energy: -133.997388 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -498.546394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.546394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.546394 (E_RNA) where: Base-Base interactions energy: -365.979 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.004 local terms energy: -132.562634 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -43.107 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -434.843519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.843519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.843519 (E_RNA) where: Base-Base interactions energy: -309.502 where: short stacking energy: -120.924 Base-Backbone interact. energy: -0.160 local terms energy: -125.181328 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -310.927637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.927637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.927637 (E_RNA) where: Base-Base interactions energy: -205.465 where: short stacking energy: -87.387 Base-Backbone interact. energy: 0.662 local terms energy: -106.124597 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -253.172262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.172262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.172262 (E_RNA) where: Base-Base interactions energy: -158.763 where: short stacking energy: -61.826 Base-Backbone interact. energy: 1.031 local terms energy: -95.440399 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -119.160933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.160933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.160933 (E_RNA) where: Base-Base interactions energy: -60.236 where: short stacking energy: -28.294 Base-Backbone interact. energy: 0.973 local terms energy: -59.898097 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -537.829486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.829486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.829486 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.001 local terms energy: -149.194965 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -530.919235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.919235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.919235 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -147.026 Base-Backbone interact. energy: -0.015 local terms energy: -151.299476 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -516.943846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.943846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.943846 (E_RNA) where: Base-Base interactions energy: -377.086 where: short stacking energy: -143.995 Base-Backbone interact. energy: -0.006 local terms energy: -139.852452 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -41.735 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -523.774781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.774781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.774781 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.574 local terms energy: -146.586217 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -505.862305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.862305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.862305 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.290 local terms energy: -133.822487 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -506.232528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.232528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.232528 (E_RNA) where: Base-Base interactions energy: -374.629 where: short stacking energy: -145.838 Base-Backbone interact. energy: -0.158 local terms energy: -131.445480 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -419.770135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.770135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.770135 (E_RNA) where: Base-Base interactions energy: -305.780 where: short stacking energy: -108.411 Base-Backbone interact. energy: -1.304 local terms energy: -112.685313 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -31.109 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: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -290.215167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.215167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.215167 (E_RNA) where: Base-Base interactions energy: -188.180 where: short stacking energy: -80.468 Base-Backbone interact. energy: -0.489 local terms energy: -101.546807 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -258.123440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.123440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.123440 (E_RNA) where: Base-Base interactions energy: -172.535 where: short stacking energy: -71.061 Base-Backbone interact. energy: -1.254 local terms energy: -84.334865 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -130.365552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.365552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.365552 (E_RNA) where: Base-Base interactions energy: -44.358 where: short stacking energy: -39.813 Base-Backbone interact. energy: 0.380 local terms energy: -86.387414 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: 2.109 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: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -537.658771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.658771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.658771 (E_RNA) where: Base-Base interactions energy: -394.688 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.001 local terms energy: -143.266866 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -524.799166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.799166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.799166 (E_RNA) where: Base-Base interactions energy: -386.086 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.023 local terms energy: -138.690367 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -531.929148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.929148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.929148 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.004 local terms energy: -148.297352 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -45.885 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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -525.956324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.956324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.956324 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.001 local terms energy: -141.051567 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -507.687655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.687655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.687655 (E_RNA) where: Base-Base interactions energy: -373.460 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.239 local terms energy: -134.292669 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -511.421381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.421381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.421381 (E_RNA) where: Base-Base interactions energy: -378.443 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.218 local terms energy: -132.760611 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -431.135189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.135189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.135189 (E_RNA) where: Base-Base interactions energy: -312.526 where: short stacking energy: -114.053 Base-Backbone interact. energy: -0.609 local terms energy: -118.000422 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -277.882710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.882710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.882710 (E_RNA) where: Base-Base interactions energy: -178.107 where: short stacking energy: -69.570 Base-Backbone interact. energy: -0.217 local terms energy: -99.558896 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -313.755868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.755868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.755868 (E_RNA) where: Base-Base interactions energy: -200.024 where: short stacking energy: -86.116 Base-Backbone interact. energy: 0.635 local terms energy: -115.436683 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -124.840124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.840124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.840124 (E_RNA) where: Base-Base interactions energy: -53.113 where: short stacking energy: -44.766 Base-Backbone interact. energy: -0.283 local terms energy: -71.444146 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -526.951237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.951237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.951237 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.011 local terms energy: -139.128511 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -533.831244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.831244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.831244 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.000 local terms energy: -147.915544 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -519.411558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.411558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.411558 (E_RNA) where: Base-Base interactions energy: -376.827 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.041 local terms energy: -142.543692 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -527.531629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.531629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.531629 (E_RNA) where: Base-Base interactions energy: -378.984 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.007 local terms energy: -148.541111 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -523.445152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.445152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.445152 (E_RNA) where: Base-Base interactions energy: -378.914 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.001 local terms energy: -144.530385 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -43.066 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: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -491.027253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.027253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.027253 (E_RNA) where: Base-Base interactions energy: -364.235 where: short stacking energy: -137.470 Base-Backbone interact. energy: -0.010 local terms energy: -126.791201 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -431.933840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.933840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.933840 (E_RNA) where: Base-Base interactions energy: -316.530 where: short stacking energy: -126.703 Base-Backbone interact. energy: -0.580 local terms energy: -115.653291 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -251.947575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.947575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.947575 (E_RNA) where: Base-Base interactions energy: -164.403 where: short stacking energy: -64.625 Base-Backbone interact. energy: -0.441 local terms energy: -87.584102 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -316.469721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.469721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.469721 (E_RNA) where: Base-Base interactions energy: -200.241 where: short stacking energy: -91.661 Base-Backbone interact. energy: -0.243 local terms energy: -115.986127 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -26.766 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: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -117.051113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.051113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.051113 (E_RNA) where: Base-Base interactions energy: -33.503 where: short stacking energy: -18.071 Base-Backbone interact. energy: -0.669 local terms energy: -82.879100 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: 3.444 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: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -532.995500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.995500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.995500 (E_RNA) where: Base-Base interactions energy: -391.388 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.001 local terms energy: -142.000417 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -533.714283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.714283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.714283 (E_RNA) where: Base-Base interactions energy: -383.163 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.000 local terms energy: -151.137037 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -523.137820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.137820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.137820 (E_RNA) where: Base-Base interactions energy: -384.234 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.001 local terms energy: -138.902848 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -517.132273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.132273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.132273 (E_RNA) where: Base-Base interactions energy: -373.370 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.001 local terms energy: -143.761939 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -501.621214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.621214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.621214 (E_RNA) where: Base-Base interactions energy: -373.420 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.008 local terms energy: -128.193735 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -500.336424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.336424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.336424 (E_RNA) where: Base-Base interactions energy: -354.367 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.090 local terms energy: -146.202071 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -428.703750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.703750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.703750 (E_RNA) where: Base-Base interactions energy: -311.740 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.643 local terms energy: -116.320886 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -31.043 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: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -303.578226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.578226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.578226 (E_RNA) where: Base-Base interactions energy: -211.386 where: short stacking energy: -87.157 Base-Backbone interact. energy: 1.754 local terms energy: -96.732313 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -236.842959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.842959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.842959 (E_RNA) where: Base-Base interactions energy: -142.995 where: short stacking energy: -63.421 Base-Backbone interact. energy: -0.337 local terms energy: -93.511325 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -111.993795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.993795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.993795 (E_RNA) where: Base-Base interactions energy: -30.636 where: short stacking energy: -27.931 Base-Backbone interact. energy: -1.159 local terms energy: -80.198719 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -2.699 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: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -540.486146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.486146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.486146 (E_RNA) where: Base-Base interactions energy: -392.283 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.000 local terms energy: -148.717694 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -528.559276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.559276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.559276 (E_RNA) where: Base-Base interactions energy: -391.415 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.186 local terms energy: -136.958228 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -528.400959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.400959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.400959 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.001 local terms energy: -140.895656 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -514.900642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.900642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.900642 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.241 local terms energy: -132.102782 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -510.003798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.003798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.003798 (E_RNA) where: Base-Base interactions energy: -366.579 where: short stacking energy: -138.431 Base-Backbone interact. energy: -0.015 local terms energy: -143.961829 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -499.747059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.747059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.747059 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.707 local terms energy: -133.020244 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -425.126947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.126947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.126947 (E_RNA) where: Base-Base interactions energy: -304.065 where: short stacking energy: -111.146 Base-Backbone interact. energy: 0.136 local terms energy: -121.201218 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -323.426526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.426526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.426526 (E_RNA) where: Base-Base interactions energy: -205.556 where: short stacking energy: -89.954 Base-Backbone interact. energy: -0.533 local terms energy: -117.337771 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -23.007 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: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -238.797249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.797249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.797249 (E_RNA) where: Base-Base interactions energy: -160.289 where: short stacking energy: -70.959 Base-Backbone interact. energy: 1.252 local terms energy: -79.760493 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -15.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -123.640740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.640740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.640740 (E_RNA) where: Base-Base interactions energy: -53.516 where: short stacking energy: -32.290 Base-Backbone interact. energy: -1.666 local terms energy: -68.459299 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -543.838921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.838921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.838921 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.282 local terms energy: -144.851424 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -529.839969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.839969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.839969 (E_RNA) where: Base-Base interactions energy: -392.740 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.003 local terms energy: -137.097518 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -532.200641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.200641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.200641 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -148.662 Base-Backbone interact. energy: -0.001 local terms energy: -147.201311 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -44.441 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -515.608331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.608331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.608331 (E_RNA) where: Base-Base interactions energy: -381.446 where: short stacking energy: -146.072 Base-Backbone interact. energy: -0.002 local terms energy: -134.160420 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -45.424 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: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -507.840136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.840136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.840136 (E_RNA) where: Base-Base interactions energy: -373.974 where: short stacking energy: -136.691 Base-Backbone interact. energy: -0.253 local terms energy: -134.041770 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -509.649029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.649029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.649029 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.156 local terms energy: -122.482373 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -447.058932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.058932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.058932 (E_RNA) where: Base-Base interactions energy: -319.970 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.213 local terms energy: -126.875845 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -30.513 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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -297.377911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.377911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.377911 (E_RNA) where: Base-Base interactions energy: -191.424 where: short stacking energy: -79.167 Base-Backbone interact. energy: 2.013 local terms energy: -108.019118 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -222.765818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.765818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.765818 (E_RNA) where: Base-Base interactions energy: -126.252 where: short stacking energy: -62.400 Base-Backbone interact. energy: -0.474 local terms energy: -98.146510 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -113.303904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.303904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.303904 (E_RNA) where: Base-Base interactions energy: -39.403 where: short stacking energy: -31.352 Base-Backbone interact. energy: -0.147 local terms energy: -73.754132 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: 5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -536.029681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.029681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.029681 (E_RNA) where: Base-Base interactions energy: -387.639 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.002 local terms energy: -148.389349 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -44.896 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: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -528.359511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.359511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.359511 (E_RNA) where: Base-Base interactions energy: -386.502 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.045 local terms energy: -141.812575 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -528.438208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.438208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.438208 (E_RNA) where: Base-Base interactions energy: -384.558 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.007 local terms energy: -145.325212 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -521.818167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.818167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.818167 (E_RNA) where: Base-Base interactions energy: -384.859 where: short stacking energy: -146.966 Base-Backbone interact. energy: -0.012 local terms energy: -137.340100 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -511.064262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.064262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.064262 (E_RNA) where: Base-Base interactions energy: -378.390 where: short stacking energy: -148.443 Base-Backbone interact. energy: -0.193 local terms energy: -132.481139 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -42.199 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: 102 Temperature: 1.150000 Total energy: -504.708536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.708536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.708536 (E_RNA) where: Base-Base interactions energy: -373.932 where: short stacking energy: -144.181 Base-Backbone interact. energy: -0.004 local terms energy: -130.772934 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -418.932514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.932514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.932514 (E_RNA) where: Base-Base interactions energy: -300.666 where: short stacking energy: -114.722 Base-Backbone interact. energy: -0.567 local terms energy: -117.698941 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -327.036803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.036803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.036803 (E_RNA) where: Base-Base interactions energy: -213.746 where: short stacking energy: -96.582 Base-Backbone interact. energy: -0.260 local terms energy: -113.030254 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -216.995192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.995192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.995192 (E_RNA) where: Base-Base interactions energy: -110.130 where: short stacking energy: -45.208 Base-Backbone interact. energy: -0.067 local terms energy: -106.798643 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -10.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -124.564370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.564370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.564370 (E_RNA) where: Base-Base interactions energy: -49.235 where: short stacking energy: -25.467 Base-Backbone interact. energy: 0.932 local terms energy: -76.261658 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -17.607 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: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -542.036549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.036549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.036549 (E_RNA) where: Base-Base interactions energy: -392.152 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.000 local terms energy: -150.376431 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -528.395414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.395414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.395414 (E_RNA) where: Base-Base interactions energy: -385.559 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.001 local terms energy: -143.242293 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -521.942535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.942535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.942535 (E_RNA) where: Base-Base interactions energy: -380.297 where: short stacking energy: -147.407 Base-Backbone interact. energy: -0.001 local terms energy: -141.644293 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -511.535285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.535285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.535285 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.007 local terms energy: -139.157827 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -514.278091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.278091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.278091 (E_RNA) where: Base-Base interactions energy: -373.157 where: short stacking energy: -139.793 Base-Backbone interact. energy: -0.010 local terms energy: -142.447808 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -506.771143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.771143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.771143 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.281 local terms energy: -127.140652 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -44.260 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: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -442.461979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.461979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.461979 (E_RNA) where: Base-Base interactions energy: -321.596 where: short stacking energy: -121.688 Base-Backbone interact. energy: -1.484 local terms energy: -119.381514 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -311.946521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.946521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.946521 (E_RNA) where: Base-Base interactions energy: -202.631 where: short stacking energy: -85.603 Base-Backbone interact. energy: -0.427 local terms energy: -108.888228 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -207.175279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.175279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.175279 (E_RNA) where: Base-Base interactions energy: -134.715 where: short stacking energy: -63.859 Base-Backbone interact. energy: -0.522 local terms energy: -71.938694 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -160.030732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.030732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.030732 (E_RNA) where: Base-Base interactions energy: -81.857 where: short stacking energy: -50.557 Base-Backbone interact. energy: -0.462 local terms energy: -79.816299 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -542.169387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.169387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169387 (E_RNA) where: Base-Base interactions energy: -391.475 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.002 local terms energy: -151.390290 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -527.658105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.658105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.658105 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -147.355 Base-Backbone interact. energy: -0.003 local terms energy: -137.664535 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -523.671942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.671942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.671942 (E_RNA) where: Base-Base interactions energy: -385.387 where: short stacking energy: -145.438 Base-Backbone interact. energy: -0.009 local terms energy: -138.276373 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -44.445 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -518.074315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.074315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.074315 (E_RNA) where: Base-Base interactions energy: -378.288 where: short stacking energy: -146.030 Base-Backbone interact. energy: -0.957 local terms energy: -138.829244 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -516.565221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.565221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.565221 (E_RNA) where: Base-Base interactions energy: -376.851 where: short stacking energy: -142.633 Base-Backbone interact. energy: -0.000 local terms energy: -139.716862 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -502.630733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.630733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.630733 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.001 local terms energy: -125.233251 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -428.125759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.125759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.125759 (E_RNA) where: Base-Base interactions energy: -306.592 where: short stacking energy: -114.248 Base-Backbone interact. energy: -1.303 local terms energy: -120.230459 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -309.842579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.842579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.842579 (E_RNA) where: Base-Base interactions energy: -209.715 where: short stacking energy: -86.695 Base-Backbone interact. energy: -0.194 local terms energy: -100.344471 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -189.035614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.035614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.035614 (E_RNA) where: Base-Base interactions energy: -97.220 where: short stacking energy: -38.836 Base-Backbone interact. energy: 0.316 local terms energy: -92.130964 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -205.601538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.601538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.601538 (E_RNA) where: Base-Base interactions energy: -124.132 where: short stacking energy: -52.353 Base-Backbone interact. energy: 0.111 local terms energy: -81.580092 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -4.883 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: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -535.091428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.091428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091428 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.000 local terms energy: -146.989052 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -526.721593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.721593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.721593 (E_RNA) where: Base-Base interactions energy: -382.979 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.000 local terms energy: -143.742446 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -522.291377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.291377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.291377 (E_RNA) where: Base-Base interactions energy: -372.570 where: short stacking energy: -142.088 Base-Backbone interact. energy: -0.001 local terms energy: -151.251840 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -514.019635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.019635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.019635 (E_RNA) where: Base-Base interactions energy: -378.626 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.002 local terms energy: -136.310430 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -512.335185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.335185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.335185 (E_RNA) where: Base-Base interactions energy: -373.619 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.575 local terms energy: -138.140731 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -499.382694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.382694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.382694 (E_RNA) where: Base-Base interactions energy: -360.646 where: short stacking energy: -137.920 Base-Backbone interact. energy: -0.001 local terms energy: -140.238235 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -431.009235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.009235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.009235 (E_RNA) where: Base-Base interactions energy: -312.529 where: short stacking energy: -113.184 Base-Backbone interact. energy: 2.086 local terms energy: -120.566425 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -326.386397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.386397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.386397 (E_RNA) where: Base-Base interactions energy: -217.510 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.830 local terms energy: -109.518885 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -190.967922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.967922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.967922 (E_RNA) where: Base-Base interactions energy: -102.965 where: short stacking energy: -57.692 Base-Backbone interact. energy: -0.168 local terms energy: -87.834583 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -10.055 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -178.973327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.973327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.973327 (E_RNA) where: Base-Base interactions energy: -111.516 where: short stacking energy: -63.658 Base-Backbone interact. energy: 3.684 local terms energy: -71.888191 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -10.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -544.186172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.186172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.186172 (E_RNA) where: Base-Base interactions energy: -391.350 where: short stacking energy: -151.143 Base-Backbone interact. energy: -0.001 local terms energy: -152.834902 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -527.562844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.562844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.562844 (E_RNA) where: Base-Base interactions energy: -379.123 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.000 local terms energy: -149.998277 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -529.463480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.463480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.463480 (E_RNA) where: Base-Base interactions energy: -391.310 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.004 local terms energy: -138.340743 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -510.292641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.292641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.292641 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.005 local terms energy: -135.663153 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -517.772594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.772594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.772594 (E_RNA) where: Base-Base interactions energy: -382.625 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.001 local terms energy: -135.451921 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -505.863754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.863754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.863754 (E_RNA) where: Base-Base interactions energy: -368.453 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.000 local terms energy: -137.410050 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -415.866186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.866186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.866186 (E_RNA) where: Base-Base interactions energy: -303.064 where: short stacking energy: -112.806 Base-Backbone interact. energy: 1.202 local terms energy: -114.004127 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -33.408 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -327.958351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.958351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.958351 (E_RNA) where: Base-Base interactions energy: -232.174 where: short stacking energy: -90.410 Base-Backbone interact. energy: 2.037 local terms energy: -100.184592 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -146.445726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.445726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.445726 (E_RNA) where: Base-Base interactions energy: -73.984 where: short stacking energy: -40.525 Base-Backbone interact. energy: 4.213 local terms energy: -76.675061 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: 6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -218.762886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.762886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.762886 (E_RNA) where: Base-Base interactions energy: -129.771 where: short stacking energy: -49.570 Base-Backbone interact. energy: -0.717 local terms energy: -88.274495 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -541.749715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.749715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.749715 (E_RNA) where: Base-Base interactions energy: -391.776 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.006 local terms energy: -149.967267 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -531.973065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.973065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.973065 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.000 local terms energy: -148.750004 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -520.675572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.675572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.675572 (E_RNA) where: Base-Base interactions energy: -379.765 where: short stacking energy: -146.442 Base-Backbone interact. energy: -0.217 local terms energy: -142.088602 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -526.218552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.218552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.218552 (E_RNA) where: Base-Base interactions energy: -387.712 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.001 local terms energy: -138.506138 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -41.845 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: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -523.535394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.535394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.535394 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.413 local terms energy: -148.831479 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -43.652 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: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -483.141930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.141930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.141930 (E_RNA) where: Base-Base interactions energy: -361.544 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.109 local terms energy: -121.488592 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -38.358 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: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -377.630095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.630095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.630095 (E_RNA) where: Base-Base interactions energy: -264.833 where: short stacking energy: -103.310 Base-Backbone interact. energy: 2.033 local terms energy: -114.829269 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -31.605 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -300.361686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.361686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.361686 (E_RNA) where: Base-Base interactions energy: -196.844 where: short stacking energy: -87.370 Base-Backbone interact. energy: -0.811 local terms energy: -103.189071 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -157.393439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.393439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.393439 (E_RNA) where: Base-Base interactions energy: -71.383 where: short stacking energy: -41.734 Base-Backbone interact. energy: -0.496 local terms energy: -86.671580 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -17.240 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: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -245.051867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.051867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.051867 (E_RNA) where: Base-Base interactions energy: -160.789 where: short stacking energy: -71.764 Base-Backbone interact. energy: -1.185 local terms energy: -83.077939 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -538.437510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.437510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.437510 (E_RNA) where: Base-Base interactions energy: -395.381 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.043 local terms energy: -143.014031 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -531.220414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.220414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.220414 (E_RNA) where: Base-Base interactions energy: -383.355 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.003 local terms energy: -147.861789 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -522.695030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.695030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.695030 (E_RNA) where: Base-Base interactions energy: -380.748 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.002 local terms energy: -141.945146 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -47.848 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -521.188243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.188243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.188243 (E_RNA) where: Base-Base interactions energy: -381.392 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.043 local terms energy: -140.328681 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -513.224790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.224790 (E_RNA) where: Base-Base interactions energy: -379.305 where: short stacking energy: -144.565 Base-Backbone interact. energy: -0.001 local terms energy: -133.918865 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -484.369325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.369325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369325 (E_RNA) where: Base-Base interactions energy: -360.695 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.001 local terms energy: -123.672482 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -458.007305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.007305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.007305 (E_RNA) where: Base-Base interactions energy: -351.578 where: short stacking energy: -137.412 Base-Backbone interact. energy: -0.161 local terms energy: -106.269267 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -42.300 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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -315.252349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.252349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.252349 (E_RNA) where: Base-Base interactions energy: -208.623 where: short stacking energy: -95.202 Base-Backbone interact. energy: 0.177 local terms energy: -107.476070 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -264.888483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.888483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.888483 (E_RNA) where: Base-Base interactions energy: -168.581 where: short stacking energy: -79.981 Base-Backbone interact. energy: -0.993 local terms energy: -95.314872 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -128.174033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.174033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.174033 (E_RNA) where: Base-Base interactions energy: -57.731 where: short stacking energy: -35.747 Base-Backbone interact. energy: -0.500 local terms energy: -71.300924 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: 3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -542.074584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.074584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.074584 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.001 local terms energy: -153.361828 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -528.235988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.235988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.235988 (E_RNA) where: Base-Base interactions energy: -388.784 where: short stacking energy: -147.990 Base-Backbone interact. energy: -0.002 local terms energy: -139.449909 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -526.866286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.866286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.866286 (E_RNA) where: Base-Base interactions energy: -386.766 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.651 local terms energy: -139.449526 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -44.103 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -519.771952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.771952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.771952 (E_RNA) where: Base-Base interactions energy: -375.253 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.001 local terms energy: -144.518156 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -518.847779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.847779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.847779 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.241 local terms energy: -144.524106 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -504.609339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.609339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.609339 (E_RNA) where: Base-Base interactions energy: -376.023 where: short stacking energy: -142.210 Base-Backbone interact. energy: -0.130 local terms energy: -128.456232 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -484.238025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.238025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.238025 (E_RNA) where: Base-Base interactions energy: -352.600 where: short stacking energy: -132.840 Base-Backbone interact. energy: -0.864 local terms energy: -130.774075 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -40.639 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: 109 Temperature: 1.250000 Total energy: -271.592915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.592915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.592915 (E_RNA) where: Base-Base interactions energy: -174.538 where: short stacking energy: -66.669 Base-Backbone interact. energy: 0.398 local terms energy: -97.452946 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -319.043075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.043075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.043075 (E_RNA) where: Base-Base interactions energy: -213.650 where: short stacking energy: -95.501 Base-Backbone interact. energy: 3.817 local terms energy: -109.310263 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -126.674355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.674355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.674355 (E_RNA) where: Base-Base interactions energy: -50.039 where: short stacking energy: -47.332 Base-Backbone interact. energy: -0.526 local terms energy: -76.219877 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -539.036285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.036285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036285 (E_RNA) where: Base-Base interactions energy: -390.441 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.001 local terms energy: -148.934366 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -529.852613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.852613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.852613 (E_RNA) where: Base-Base interactions energy: -386.903 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.000 local terms energy: -143.029702 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -523.662976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.662976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.662976 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.042 local terms energy: -141.817297 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -529.644506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.644506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.644506 (E_RNA) where: Base-Base interactions energy: -388.572 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.003 local terms energy: -141.069366 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -504.948489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.948489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.948489 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -144.993 Base-Backbone interact. energy: -0.001 local terms energy: -131.920801 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -498.306985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.306985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.306985 (E_RNA) where: Base-Base interactions energy: -363.426 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.299 local terms energy: -134.582703 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -461.188632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.188632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.188632 (E_RNA) where: Base-Base interactions energy: -335.865 where: short stacking energy: -127.590 Base-Backbone interact. energy: -0.023 local terms energy: -125.300644 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -218.228085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.228085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.228085 (E_RNA) where: Base-Base interactions energy: -134.094 where: short stacking energy: -61.710 Base-Backbone interact. energy: 1.361 local terms energy: -85.495274 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -333.249697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.249697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.249697 (E_RNA) where: Base-Base interactions energy: -221.684 where: short stacking energy: -88.718 Base-Backbone interact. energy: -1.198 local terms energy: -110.367871 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -128.740969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.740969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.740969 (E_RNA) where: Base-Base interactions energy: -50.695 where: short stacking energy: -42.998 Base-Backbone interact. energy: 0.155 local terms energy: -78.201029 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -534.945878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.945878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.945878 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -151.667 Base-Backbone interact. energy: -0.001 local terms energy: -140.719178 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -522.678370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.678370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.678370 (E_RNA) where: Base-Base interactions energy: -373.624 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.002 local terms energy: -150.102641 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -523.268191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.268191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.268191 (E_RNA) where: Base-Base interactions energy: -381.100 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.001 local terms energy: -142.167918 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -43.090 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -517.965170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.965170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.965170 (E_RNA) where: Base-Base interactions energy: -375.412 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.000 local terms energy: -142.552977 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -44.846 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: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -512.678579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.678579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.678579 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.001 local terms energy: -135.577035 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -491.880430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.880430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.880430 (E_RNA) where: Base-Base interactions energy: -369.577 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.005 local terms energy: -122.298452 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -457.476307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.476307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.476307 (E_RNA) where: Base-Base interactions energy: -331.666 where: short stacking energy: -123.401 Base-Backbone interact. energy: 0.075 local terms energy: -126.531892 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -301.304893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.304893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.304893 (E_RNA) where: Base-Base interactions energy: -192.901 where: short stacking energy: -90.725 Base-Backbone interact. energy: -0.246 local terms energy: -108.158816 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -291.338509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.338509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.338509 (E_RNA) where: Base-Base interactions energy: -179.566 where: short stacking energy: -76.918 Base-Backbone interact. energy: -0.136 local terms energy: -111.636764 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -112.989646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.989646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.989646 (E_RNA) where: Base-Base interactions energy: -51.662 where: short stacking energy: -33.837 Base-Backbone interact. energy: -0.568 local terms energy: -61.035189 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: 1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -535.551539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.551539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.551539 (E_RNA) where: Base-Base interactions energy: -391.140 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.000 local terms energy: -144.967577 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -528.210393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.210393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.210393 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.576 local terms energy: -138.917599 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -529.141496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.141496 (E_RNA) where: Base-Base interactions energy: -383.745 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.001 local terms energy: -145.395197 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -518.716754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.716754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.716754 (E_RNA) where: Base-Base interactions energy: -378.308 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.148 local terms energy: -140.260330 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -44.395 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -504.263490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.263490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.263490 (E_RNA) where: Base-Base interactions energy: -371.330 where: short stacking energy: -136.543 Base-Backbone interact. energy: 0.363 local terms energy: -133.295812 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -41.085 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -493.204304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.204304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.204304 (E_RNA) where: Base-Base interactions energy: -357.214 where: short stacking energy: -135.409 Base-Backbone interact. energy: -0.001 local terms energy: -136.803527 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -452.455516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.455516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.455516 (E_RNA) where: Base-Base interactions energy: -329.098 where: short stacking energy: -132.851 Base-Backbone interact. energy: -0.017 local terms energy: -124.056435 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -313.837915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.837915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.837915 (E_RNA) where: Base-Base interactions energy: -200.326 where: short stacking energy: -91.835 Base-Backbone interact. energy: -0.953 local terms energy: -112.791651 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -251.033421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.033421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.033421 (E_RNA) where: Base-Base interactions energy: -158.389 where: short stacking energy: -83.489 Base-Backbone interact. energy: -0.620 local terms energy: -92.024035 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -17.121 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: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -112.134175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.134175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.134175 (E_RNA) where: Base-Base interactions energy: -42.570 where: short stacking energy: -37.023 Base-Backbone interact. energy: -1.339 local terms energy: -68.815296 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -2.178 tors. eta vs tors. theta energy: 2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -535.892304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.892304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.892304 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.004 local terms energy: -143.342186 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -538.342067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.342067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.342067 (E_RNA) where: Base-Base interactions energy: -384.980 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.001 local terms energy: -153.553961 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -519.962389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.962389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.962389 (E_RNA) where: Base-Base interactions energy: -380.923 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.005 local terms energy: -140.422330 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -527.286021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.286021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.286021 (E_RNA) where: Base-Base interactions energy: -381.567 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.007 local terms energy: -145.712238 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -508.981055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.981055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.981055 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -141.280 Base-Backbone interact. energy: -0.001 local terms energy: -129.862731 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -510.652844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.652844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.652844 (E_RNA) where: Base-Base interactions energy: -372.606 where: short stacking energy: -140.797 Base-Backbone interact. energy: -0.010 local terms energy: -138.036662 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -436.364064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.364064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.364064 (E_RNA) where: Base-Base interactions energy: -323.951 where: short stacking energy: -120.435 Base-Backbone interact. energy: 0.344 local terms energy: -112.757232 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -8.092 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -316.906465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.906465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.906465 (E_RNA) where: Base-Base interactions energy: -203.104 where: short stacking energy: -100.701 Base-Backbone interact. energy: -0.895 local terms energy: -115.537107 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.630 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -279.456359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.456359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.456359 (E_RNA) where: Base-Base interactions energy: -192.394 where: short stacking energy: -75.593 Base-Backbone interact. energy: -0.465 local terms energy: -86.597218 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -116.706652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.706652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.706652 (E_RNA) where: Base-Base interactions energy: -29.145 where: short stacking energy: -27.869 Base-Backbone interact. energy: -0.139 local terms energy: -87.423023 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: 2.125 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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -539.438348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.438348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.438348 (E_RNA) where: Base-Base interactions energy: -391.311 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.239 local terms energy: -148.571581 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -532.698481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.698481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.698481 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.010 local terms energy: -141.270028 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -524.564535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.564535 (E_RNA) where: Base-Base interactions energy: -377.075 where: short stacking energy: -146.841 Base-Backbone interact. energy: -0.587 local terms energy: -146.902380 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -522.110586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.110586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110586 (E_RNA) where: Base-Base interactions energy: -388.047 where: short stacking energy: -152.738 Base-Backbone interact. energy: -0.000 local terms energy: -134.182868 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -503.148900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.148900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.148900 (E_RNA) where: Base-Base interactions energy: -377.460 where: short stacking energy: -149.127 Base-Backbone interact. energy: -0.455 local terms energy: -125.233537 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -500.140898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.140898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.140898 (E_RNA) where: Base-Base interactions energy: -369.948 where: short stacking energy: -136.539 Base-Backbone interact. energy: -0.001 local terms energy: -130.192623 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -502.473517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.473517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.473517 (E_RNA) where: Base-Base interactions energy: -374.245 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.003 local terms energy: -128.224863 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -43.664 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: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -328.494872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.494872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.494872 (E_RNA) where: Base-Base interactions energy: -214.623 where: short stacking energy: -95.071 Base-Backbone interact. energy: -0.142 local terms energy: -113.730590 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -325.912014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.912014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.912014 (E_RNA) where: Base-Base interactions energy: -230.537 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.131 local terms energy: -95.244133 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -116.014391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.014391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.014391 (E_RNA) where: Base-Base interactions energy: -40.455 where: short stacking energy: -37.297 Base-Backbone interact. energy: -0.047 local terms energy: -75.512478 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: 1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -541.437024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.437024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437024 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.001 local terms energy: -144.060658 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -538.317562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.317562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.317562 (E_RNA) where: Base-Base interactions energy: -387.219 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.001 local terms energy: -151.097686 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -517.689152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.689152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.689152 (E_RNA) where: Base-Base interactions energy: -378.435 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.001 local terms energy: -139.252922 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -44.236 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -512.314458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.314458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.314458 (E_RNA) where: Base-Base interactions energy: -371.495 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.122 local terms energy: -140.697235 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -511.389822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.389822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.389822 (E_RNA) where: Base-Base interactions energy: -373.778 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.001 local terms energy: -137.610435 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -513.882293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.882293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.882293 (E_RNA) where: Base-Base interactions energy: -376.540 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.001 local terms energy: -137.340772 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -494.618125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.618125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.618125 (E_RNA) where: Base-Base interactions energy: -372.537 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.415 local terms energy: -121.666287 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -347.453913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.453913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.453913 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -102.205 Base-Backbone interact. energy: -0.290 local terms energy: -105.269977 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -318.428682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.428682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.428682 (E_RNA) where: Base-Base interactions energy: -200.339 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.450 local terms energy: -117.640261 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -27.334 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: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -110.180802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.180802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.180802 (E_RNA) where: Base-Base interactions energy: -39.642 where: short stacking energy: -37.848 Base-Backbone interact. energy: 0.264 local terms energy: -71.545486 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: 4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -550.524019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.524019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.524019 (E_RNA) where: Base-Base interactions energy: -395.776 where: short stacking energy: -155.328 Base-Backbone interact. energy: -0.002 local terms energy: -154.844050 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -532.049901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.049901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.049901 (E_RNA) where: Base-Base interactions energy: -386.101 where: short stacking energy: -149.156 Base-Backbone interact. energy: -0.000 local terms energy: -146.095239 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -520.996951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.996951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.996951 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.455 local terms energy: -135.470138 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -516.021103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.021103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.021103 (E_RNA) where: Base-Base interactions energy: -373.154 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.010 local terms energy: -142.856524 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -526.442374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.442374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.442374 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.001 local terms energy: -138.627654 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -508.134651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.134651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134651 (E_RNA) where: Base-Base interactions energy: -371.654 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.002 local terms energy: -136.478400 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -495.359245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.359245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.359245 (E_RNA) where: Base-Base interactions energy: -367.281 where: short stacking energy: -139.350 Base-Backbone interact. energy: -0.001 local terms energy: -128.077387 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -347.924377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.924377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.924377 (E_RNA) where: Base-Base interactions energy: -240.551 where: short stacking energy: -93.490 Base-Backbone interact. energy: -0.230 local terms energy: -107.143881 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -19.609 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: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -317.303612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.303612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.303612 (E_RNA) where: Base-Base interactions energy: -218.963 where: short stacking energy: -101.443 Base-Backbone interact. energy: -0.321 local terms energy: -98.477965 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -129.027580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.027580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.027580 (E_RNA) where: Base-Base interactions energy: -44.866 where: short stacking energy: -25.031 Base-Backbone interact. energy: -0.851 local terms energy: -83.309751 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -538.875626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.875626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.875626 (E_RNA) where: Base-Base interactions energy: -387.701 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.502 local terms energy: -150.672340 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -45.023 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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -526.249010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.249010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.249010 (E_RNA) where: Base-Base interactions energy: -379.156 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.010 local terms energy: -147.280755 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -534.380940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.380940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.380940 (E_RNA) where: Base-Base interactions energy: -385.052 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.044 local terms energy: -150.512768 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -522.287353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.287353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.287353 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.006 local terms energy: -132.618585 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -509.524340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.524340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.524340 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.038 local terms energy: -130.064013 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -511.830934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.830934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.830934 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.004 local terms energy: -133.092083 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -504.950808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.950808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.950808 (E_RNA) where: Base-Base interactions energy: -372.068 where: short stacking energy: -143.034 Base-Backbone interact. energy: -0.004 local terms energy: -132.878891 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -360.613024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.613024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.613024 (E_RNA) where: Base-Base interactions energy: -253.387 where: short stacking energy: -102.598 Base-Backbone interact. energy: -0.479 local terms energy: -106.746567 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -317.166797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.166797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.166797 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -84.275 Base-Backbone interact. energy: 1.602 local terms energy: -110.273486 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -124.341835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.341835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.341835 (E_RNA) where: Base-Base interactions energy: -56.552 where: short stacking energy: -30.308 Base-Backbone interact. energy: -0.173 local terms energy: -67.617663 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -536.230110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.230110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.230110 (E_RNA) where: Base-Base interactions energy: -383.844 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.003 local terms energy: -152.481424 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -534.364786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.364786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.364786 (E_RNA) where: Base-Base interactions energy: -389.279 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.123 local terms energy: -144.962925 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -526.958578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.958578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.958578 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.017 local terms energy: -142.135447 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -523.548164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.548164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.548164 (E_RNA) where: Base-Base interactions energy: -376.450 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.001 local terms energy: -147.097240 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -515.960761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.960761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.960761 (E_RNA) where: Base-Base interactions energy: -377.334 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.001 local terms energy: -138.625343 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -506.102410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.102410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.102410 (E_RNA) where: Base-Base interactions energy: -370.767 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.002 local terms energy: -135.333717 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -511.512822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.512822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.512822 (E_RNA) where: Base-Base interactions energy: -369.443 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.000 local terms energy: -142.069707 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -366.260996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.260996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.260996 (E_RNA) where: Base-Base interactions energy: -259.129 where: short stacking energy: -100.590 Base-Backbone interact. energy: -0.349 local terms energy: -106.783410 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -302.985595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.985595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.985595 (E_RNA) where: Base-Base interactions energy: -193.253 where: short stacking energy: -87.855 Base-Backbone interact. energy: -1.204 local terms energy: -108.862591 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -113.819714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.819714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.819714 (E_RNA) where: Base-Base interactions energy: -34.243 where: short stacking energy: -32.447 Base-Backbone interact. energy: -0.500 local terms energy: -79.103520 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -17.656 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: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -542.795253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.795253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.795253 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -148.817 Base-Backbone interact. energy: 0.489 local terms energy: -151.589167 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -531.794103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.794103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794103 (E_RNA) where: Base-Base interactions energy: -381.833 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.592 local terms energy: -149.368348 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -530.607958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.607958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.607958 (E_RNA) where: Base-Base interactions energy: -384.499 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.414 local terms energy: -146.022349 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -517.725870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.725870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.725870 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.001 local terms energy: -138.514102 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -515.991671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.991671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.991671 (E_RNA) where: Base-Base interactions energy: -376.939 where: short stacking energy: -147.244 Base-Backbone interact. energy: -0.255 local terms energy: -138.796861 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -509.714127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.714127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.714127 (E_RNA) where: Base-Base interactions energy: -375.812 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.004 local terms energy: -133.898104 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -504.613879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.613879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.613879 (E_RNA) where: Base-Base interactions energy: -367.677 where: short stacking energy: -141.689 Base-Backbone interact. energy: -0.001 local terms energy: -136.935956 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -18.814 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: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -378.952709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.952709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.952709 (E_RNA) where: Base-Base interactions energy: -263.523 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.474 local terms energy: -114.955352 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -338.912474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.912474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.912474 (E_RNA) where: Base-Base interactions energy: -240.849 where: short stacking energy: -94.478 Base-Backbone interact. energy: 1.505 local terms energy: -99.715012 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -123.553125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.553125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.553125 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -34.688 Base-Backbone interact. energy: 0.905 local terms energy: -84.410245 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -540.149143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.149143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.149143 (E_RNA) where: Base-Base interactions energy: -384.792 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.001 local terms energy: -155.356399 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -532.987928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.987928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.987928 (E_RNA) where: Base-Base interactions energy: -380.654 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.000 local terms energy: -152.499315 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -518.918259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.918259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.918259 (E_RNA) where: Base-Base interactions energy: -381.116 where: short stacking energy: -144.310 Base-Backbone interact. energy: -0.031 local terms energy: -137.921291 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -526.599352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.599352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.599352 (E_RNA) where: Base-Base interactions energy: -377.699 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.001 local terms energy: -148.899097 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -517.683583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.683583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.683583 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.000 local terms energy: -139.957376 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -44.444 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: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -508.091003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.091003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.091003 (E_RNA) where: Base-Base interactions energy: -374.651 where: short stacking energy: -141.295 Base-Backbone interact. energy: 1.192 local terms energy: -134.631221 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -500.395019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.395019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.395019 (E_RNA) where: Base-Base interactions energy: -365.713 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.001 local terms energy: -134.681726 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -374.066452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.066452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.066452 (E_RNA) where: Base-Base interactions energy: -263.842 where: short stacking energy: -109.933 Base-Backbone interact. energy: -0.220 local terms energy: -110.541452 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -324.839020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.839020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.839020 (E_RNA) where: Base-Base interactions energy: -218.945 where: short stacking energy: -80.110 Base-Backbone interact. energy: 1.498 local terms energy: -107.392089 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -120.936608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.936608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.936608 (E_RNA) where: Base-Base interactions energy: -53.266 where: short stacking energy: -30.122 Base-Backbone interact. energy: 0.276 local terms energy: -67.946859 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -10.079 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: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -540.209335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.209335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.209335 (E_RNA) where: Base-Base interactions energy: -389.050 where: short stacking energy: -147.445 Base-Backbone interact. energy: -0.001 local terms energy: -151.158130 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -46.448 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: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -526.682377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.682377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.682377 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -146.202 Base-Backbone interact. energy: 0.200 local terms energy: -144.447109 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -526.157519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.157519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.157519 (E_RNA) where: Base-Base interactions energy: -384.804 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.001 local terms energy: -141.352737 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -521.609129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.609129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.609129 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.004 local terms energy: -142.390476 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -500.764717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.764717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.764717 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -140.082 Base-Backbone interact. energy: -0.000 local terms energy: -134.974379 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -512.193257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.193257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.193257 (E_RNA) where: Base-Base interactions energy: -370.927 where: short stacking energy: -135.126 Base-Backbone interact. energy: -0.001 local terms energy: -141.266009 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -493.360213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.360213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.360213 (E_RNA) where: Base-Base interactions energy: -365.663 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.108 local terms energy: -127.588981 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -41.533 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: 121 Temperature: 1.250000 Total energy: -375.282723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.282723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.282723 (E_RNA) where: Base-Base interactions energy: -264.329 where: short stacking energy: -104.661 Base-Backbone interact. energy: -0.746 local terms energy: -110.207578 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -314.285209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.285209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.285209 (E_RNA) where: Base-Base interactions energy: -195.744 where: short stacking energy: -88.116 Base-Backbone interact. energy: -0.594 local terms energy: -117.948036 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -141.709634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.709634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.709634 (E_RNA) where: Base-Base interactions energy: -67.047 where: short stacking energy: -38.365 Base-Backbone interact. energy: 0.477 local terms energy: -75.138866 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: 6.995 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -542.698092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.698092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.698092 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.122 local terms energy: -152.587271 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -517.658481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.658481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.658481 (E_RNA) where: Base-Base interactions energy: -382.020 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.587 local terms energy: -135.051328 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -44.885 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -515.092376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.092376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.092376 (E_RNA) where: Base-Base interactions energy: -375.867 where: short stacking energy: -146.006 Base-Backbone interact. energy: -0.164 local terms energy: -140.115376 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -517.936152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.936152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.936152 (E_RNA) where: Base-Base interactions energy: -383.725 where: short stacking energy: -142.975 Base-Backbone interact. energy: -0.007 local terms energy: -134.204181 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -510.112731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.112731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.112731 (E_RNA) where: Base-Base interactions energy: -369.378 where: short stacking energy: -142.099 Base-Backbone interact. energy: -0.002 local terms energy: -140.732701 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -497.672605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.672605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.672605 (E_RNA) where: Base-Base interactions energy: -364.300 where: short stacking energy: -132.097 Base-Backbone interact. energy: 2.214 local terms energy: -135.586461 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -424.357165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.357165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.357165 (E_RNA) where: Base-Base interactions energy: -302.920 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.334 local terms energy: -121.102562 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -489.458105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.458105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.458105 (E_RNA) where: Base-Base interactions energy: -359.087 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.004 local terms energy: -130.366583 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -279.448378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.448378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.448378 (E_RNA) where: Base-Base interactions energy: -179.763 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.575 local terms energy: -99.111025 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -20.270 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: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -109.283958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.283958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.283958 (E_RNA) where: Base-Base interactions energy: -38.190 where: short stacking energy: -26.056 Base-Backbone interact. energy: -0.546 local terms energy: -70.814895 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: 3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -539.268338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.268338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.268338 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.280 local terms energy: -146.051508 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -530.583864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.583864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.583864 (E_RNA) where: Base-Base interactions energy: -382.959 where: short stacking energy: -147.364 Base-Backbone interact. energy: -0.001 local terms energy: -150.446505 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -515.182848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.182848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.182848 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.296 local terms energy: -140.156656 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -520.625703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.625703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.625703 (E_RNA) where: Base-Base interactions energy: -373.278 where: short stacking energy: -143.710 Base-Backbone interact. energy: -0.156 local terms energy: -147.190767 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -509.617299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.617299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.617299 (E_RNA) where: Base-Base interactions energy: -371.879 where: short stacking energy: -142.287 Base-Backbone interact. energy: -0.002 local terms energy: -137.736121 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -502.850396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.850396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.850396 (E_RNA) where: Base-Base interactions energy: -376.355 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.001 local terms energy: -126.494761 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -398.280416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.280416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.280416 (E_RNA) where: Base-Base interactions energy: -281.456 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.153 local terms energy: -116.671828 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -33.134 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: 123 Temperature: 1.250000 Total energy: -460.914208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.914208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.914208 (E_RNA) where: Base-Base interactions energy: -339.723 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.005 local terms energy: -121.186310 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -284.302804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.302804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.302804 (E_RNA) where: Base-Base interactions energy: -188.672 where: short stacking energy: -85.410 Base-Backbone interact. energy: 1.194 local terms energy: -98.545203 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -118.018580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.018580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.018580 (E_RNA) where: Base-Base interactions energy: -49.209 where: short stacking energy: -37.511 Base-Backbone interact. energy: 0.381 local terms energy: -69.189701 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: 6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -529.035282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.035282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.035282 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.002 local terms energy: -145.616119 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -529.833486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.833486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.833486 (E_RNA) where: Base-Base interactions energy: -384.838 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.001 local terms energy: -145.595243 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -529.055857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.055857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.055857 (E_RNA) where: Base-Base interactions energy: -384.179 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.084 local terms energy: -144.793109 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -46.387 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -525.117225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.117225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.117225 (E_RNA) where: Base-Base interactions energy: -381.511 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.156 local terms energy: -143.450121 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -501.804709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.804709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.804709 (E_RNA) where: Base-Base interactions energy: -370.481 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.159 local terms energy: -131.164031 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -509.206498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.206498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.206498 (E_RNA) where: Base-Base interactions energy: -369.738 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.001 local terms energy: -139.467515 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -462.152605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.152605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.152605 (E_RNA) where: Base-Base interactions energy: -335.477 where: short stacking energy: -128.806 Base-Backbone interact. energy: -0.356 local terms energy: -126.319468 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -396.626685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.626685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.626685 (E_RNA) where: Base-Base interactions energy: -297.255 where: short stacking energy: -115.043 Base-Backbone interact. energy: -0.079 local terms energy: -99.292129 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -8.715 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -294.524559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.524559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.524559 (E_RNA) where: Base-Base interactions energy: -194.260 where: short stacking energy: -77.913 Base-Backbone interact. energy: -0.846 local terms energy: -99.419071 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -8.477 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -135.054897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.054897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.054897 (E_RNA) where: Base-Base interactions energy: -62.770 where: short stacking energy: -33.196 Base-Backbone interact. energy: 0.977 local terms energy: -73.261410 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -537.937837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.937837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.937837 (E_RNA) where: Base-Base interactions energy: -386.114 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.000 local terms energy: -152.921215 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -530.014612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.014612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.014612 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.314 local terms energy: -140.251811 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -540.777371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.777371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.777371 (E_RNA) where: Base-Base interactions energy: -388.992 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.000 local terms energy: -151.784876 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -526.892347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.892347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.892347 (E_RNA) where: Base-Base interactions energy: -385.318 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.077 local terms energy: -142.521630 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -524.616807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.616807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.616807 (E_RNA) where: Base-Base interactions energy: -376.332 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.006 local terms energy: -148.278934 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -508.768376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.768376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.768376 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -139.674 Base-Backbone interact. energy: -0.003 local terms energy: -137.324311 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -16.096 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: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -476.723932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.723932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.723932 (E_RNA) where: Base-Base interactions energy: -344.344 where: short stacking energy: -129.732 Base-Backbone interact. energy: -0.305 local terms energy: -132.075399 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -426.128324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.128324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.128324 (E_RNA) where: Base-Base interactions energy: -307.107 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.207 local terms energy: -118.813532 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -301.085239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.085239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.085239 (E_RNA) where: Base-Base interactions energy: -204.403 where: short stacking energy: -93.552 Base-Backbone interact. energy: -0.546 local terms energy: -96.325829 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -109.851745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.851745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.851745 (E_RNA) where: Base-Base interactions energy: -31.184 where: short stacking energy: -21.475 Base-Backbone interact. energy: 1.065 local terms energy: -79.732566 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -10.207 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: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -542.775234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.775234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.775234 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -149.548 Base-Backbone interact. energy: -0.000 local terms energy: -146.085045 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -519.519444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.519444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.519444 (E_RNA) where: Base-Base interactions energy: -375.161 where: short stacking energy: -144.623 Base-Backbone interact. energy: 0.522 local terms energy: -149.225620 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -522.246988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.246988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.246988 (E_RNA) where: Base-Base interactions energy: -380.237 where: short stacking energy: -145.799 Base-Backbone interact. energy: -0.002 local terms energy: -142.603429 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -526.924857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.924857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.924857 (E_RNA) where: Base-Base interactions energy: -383.747 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.001 local terms energy: -143.176311 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -511.662402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.662402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.662402 (E_RNA) where: Base-Base interactions energy: -379.153 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.292 local terms energy: -132.217729 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -493.449510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.449510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.449510 (E_RNA) where: Base-Base interactions energy: -358.640 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.002 local terms energy: -134.807543 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -493.981641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.981641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.981641 (E_RNA) where: Base-Base interactions energy: -360.292 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.269 local terms energy: -133.420311 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -43.504 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: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -422.856336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.856336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.856336 (E_RNA) where: Base-Base interactions energy: -293.320 where: short stacking energy: -114.337 Base-Backbone interact. energy: -0.063 local terms energy: -129.473372 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -285.005510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.005510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005510 (E_RNA) where: Base-Base interactions energy: -185.462 where: short stacking energy: -84.602 Base-Backbone interact. energy: -1.120 local terms energy: -98.423076 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -121.696317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.696317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.696317 (E_RNA) where: Base-Base interactions energy: -38.892 where: short stacking energy: -33.124 Base-Backbone interact. energy: -0.691 local terms energy: -82.113013 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: 0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -538.160054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.160054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.160054 (E_RNA) where: Base-Base interactions energy: -391.695 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.002 local terms energy: -146.462414 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -524.275226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.275226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.275226 (E_RNA) where: Base-Base interactions energy: -380.386 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.002 local terms energy: -146.267345 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -523.025326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.025326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.025326 (E_RNA) where: Base-Base interactions energy: -379.945 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.361 local terms energy: -143.649514 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -513.045072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.045072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.045072 (E_RNA) where: Base-Base interactions energy: -375.574 where: short stacking energy: -138.377 Base-Backbone interact. energy: -0.042 local terms energy: -137.429020 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -510.286040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.286040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.286040 (E_RNA) where: Base-Base interactions energy: -373.562 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.240 local terms energy: -136.483946 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -502.834932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.834932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.834932 (E_RNA) where: Base-Base interactions energy: -359.215 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.007 local terms energy: -143.613187 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -493.408946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.408946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.408946 (E_RNA) where: Base-Base interactions energy: -358.294 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.005 local terms energy: -135.110871 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -483.574077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.574077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.574077 (E_RNA) where: Base-Base interactions energy: -362.179 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.003 local terms energy: -121.391881 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -300.742928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.742928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.742928 (E_RNA) where: Base-Base interactions energy: -189.513 where: short stacking energy: -80.425 Base-Backbone interact. energy: -0.447 local terms energy: -110.782867 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -105.683249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.683249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.683249 (E_RNA) where: Base-Base interactions energy: -36.734 where: short stacking energy: -22.689 Base-Backbone interact. energy: -0.626 local terms energy: -68.322794 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -15.571 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -530.722765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.722765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.722765 (E_RNA) where: Base-Base interactions energy: -382.410 where: short stacking energy: -147.638 Base-Backbone interact. energy: -0.001 local terms energy: -148.752930 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -533.010517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.010517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.010517 (E_RNA) where: Base-Base interactions energy: -385.925 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.126 local terms energy: -146.959676 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -529.228630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.228630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.228630 (E_RNA) where: Base-Base interactions energy: -389.279 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.167 local terms energy: -140.119846 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -511.882760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.882760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.882760 (E_RNA) where: Base-Base interactions energy: -378.594 where: short stacking energy: -145.102 Base-Backbone interact. energy: -0.212 local terms energy: -133.076940 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -519.867454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.867454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.867454 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.002 local terms energy: -141.394151 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -45.235 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -489.897199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.897199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.897199 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -144.120 Base-Backbone interact. energy: -0.007 local terms energy: -121.340833 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -505.026831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.026831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.026831 (E_RNA) where: Base-Base interactions energy: -378.082 where: short stacking energy: -144.229 Base-Backbone interact. energy: -0.002 local terms energy: -126.943327 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -477.621063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.621063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.621063 (E_RNA) where: Base-Base interactions energy: -347.376 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.007 local terms energy: -130.238216 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -18.389 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: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -287.344752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.344752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.344752 (E_RNA) where: Base-Base interactions energy: -190.579 where: short stacking energy: -86.330 Base-Backbone interact. energy: 2.176 local terms energy: -98.941357 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -124.908205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.908205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.908205 (E_RNA) where: Base-Base interactions energy: -39.392 where: short stacking energy: -40.192 Base-Backbone interact. energy: -0.468 local terms energy: -85.048479 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -11.007 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: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -536.986285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.986285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.986285 (E_RNA) where: Base-Base interactions energy: -388.432 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.001 local terms energy: -149.570457 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -529.755592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.755592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.755592 (E_RNA) where: Base-Base interactions energy: -381.373 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.001 local terms energy: -148.420939 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -525.567790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.567790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.567790 (E_RNA) where: Base-Base interactions energy: -383.732 where: short stacking energy: -149.846 Base-Backbone interact. energy: -0.587 local terms energy: -141.322696 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -531.601256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.601256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.601256 (E_RNA) where: Base-Base interactions energy: -384.587 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.003 local terms energy: -147.011089 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -44.897 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -508.812964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.812964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.812964 (E_RNA) where: Base-Base interactions energy: -373.979 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.002 local terms energy: -134.831596 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -489.932510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.932510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.932510 (E_RNA) where: Base-Base interactions energy: -370.569 where: short stacking energy: -139.934 Base-Backbone interact. energy: -0.002 local terms energy: -119.361305 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -489.652730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.652730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.652730 (E_RNA) where: Base-Base interactions energy: -360.681 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.001 local terms energy: -128.970759 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -487.412067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.412067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.412067 (E_RNA) where: Base-Base interactions energy: -359.529 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.731 local terms energy: -127.151484 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -22.156 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: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -296.239916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.239916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.239916 (E_RNA) where: Base-Base interactions energy: -181.798 where: short stacking energy: -79.134 Base-Backbone interact. energy: -0.134 local terms energy: -114.308301 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -121.809395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.809395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.809395 (E_RNA) where: Base-Base interactions energy: -41.114 where: short stacking energy: -34.010 Base-Backbone interact. energy: 1.874 local terms energy: -83.194688 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -535.447033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.447033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447033 (E_RNA) where: Base-Base interactions energy: -385.579 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.291 local terms energy: -149.590992 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -542.310249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.310249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.310249 (E_RNA) where: Base-Base interactions energy: -397.044 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.001 local terms energy: -145.289656 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -528.698256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.698256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.698256 (E_RNA) where: Base-Base interactions energy: -380.558 where: short stacking energy: -149.245 Base-Backbone interact. energy: -0.454 local terms energy: -147.686869 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -513.489329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.489329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.489329 (E_RNA) where: Base-Base interactions energy: -374.131 where: short stacking energy: -143.090 Base-Backbone interact. energy: -0.005 local terms energy: -139.352722 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -511.153719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.153719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.153719 (E_RNA) where: Base-Base interactions energy: -372.208 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.001 local terms energy: -138.944874 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -39.781 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -492.885552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.885552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.885552 (E_RNA) where: Base-Base interactions energy: -364.442 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.002 local terms energy: -128.441728 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -487.028072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.028072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.028072 (E_RNA) where: Base-Base interactions energy: -365.017 where: short stacking energy: -144.919 Base-Backbone interact. energy: -0.631 local terms energy: -123.586938 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -482.519375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.519375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.519375 (E_RNA) where: Base-Base interactions energy: -353.896 where: short stacking energy: -131.802 Base-Backbone interact. energy: -0.184 local terms energy: -128.440059 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -43.995 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: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -294.814643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.814643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.814643 (E_RNA) where: Base-Base interactions energy: -195.454 where: short stacking energy: -78.470 Base-Backbone interact. energy: -0.416 local terms energy: -98.944310 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -111.066693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.066693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.066693 (E_RNA) where: Base-Base interactions energy: -37.753 where: short stacking energy: -29.430 Base-Backbone interact. energy: -0.269 local terms energy: -73.044429 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: 0.095 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -535.789186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.789186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.789186 (E_RNA) where: Base-Base interactions energy: -387.160 where: short stacking energy: -149.734 Base-Backbone interact. energy: 0.608 local terms energy: -149.237793 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -535.146188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.146188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.146188 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -147.567 Base-Backbone interact. energy: -0.002 local terms energy: -152.655265 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -529.773199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.773199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.773199 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.000 local terms energy: -147.354020 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -515.759977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.759977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.759977 (E_RNA) where: Base-Base interactions energy: -375.138 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.055 local terms energy: -140.567027 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -516.553197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.553197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.553197 (E_RNA) where: Base-Base interactions energy: -377.629 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.000 local terms energy: -140.309442 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -488.950247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.950247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.950247 (E_RNA) where: Base-Base interactions energy: -356.623 where: short stacking energy: -138.308 Base-Backbone interact. energy: -0.005 local terms energy: -135.099181 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -511.425208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.425208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.425208 (E_RNA) where: Base-Base interactions energy: -373.501 where: short stacking energy: -142.276 Base-Backbone interact. energy: -0.016 local terms energy: -137.908881 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -489.131670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.131670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.131670 (E_RNA) where: Base-Base interactions energy: -372.189 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.069 local terms energy: -116.873599 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -43.432 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -304.544918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.544918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.544918 (E_RNA) where: Base-Base interactions energy: -197.067 where: short stacking energy: -84.580 Base-Backbone interact. energy: -1.217 local terms energy: -106.260434 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -18.957 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -117.548396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.548396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.548396 (E_RNA) where: Base-Base interactions energy: -40.577 where: short stacking energy: -33.301 Base-Backbone interact. energy: 1.511 local terms energy: -78.481665 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: 5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -538.800818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.800818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.800818 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.001 local terms energy: -147.930352 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -529.517923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.517923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.517923 (E_RNA) where: Base-Base interactions energy: -387.749 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.241 local terms energy: -141.544788 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -520.851832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.851832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.851832 (E_RNA) where: Base-Base interactions energy: -379.234 where: short stacking energy: -143.041 Base-Backbone interact. energy: -0.002 local terms energy: -141.616193 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -519.915776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.915776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.915776 (E_RNA) where: Base-Base interactions energy: -378.839 where: short stacking energy: -149.508 Base-Backbone interact. energy: -0.001 local terms energy: -141.075594 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -508.170140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.170140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.170140 (E_RNA) where: Base-Base interactions energy: -378.329 where: short stacking energy: -146.235 Base-Backbone interact. energy: -0.126 local terms energy: -130.569339 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -514.904511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.904511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.904511 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.123 local terms energy: -142.076976 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -506.546418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.546418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.546418 (E_RNA) where: Base-Base interactions energy: -363.427 where: short stacking energy: -141.788 Base-Backbone interact. energy: -0.140 local terms energy: -142.978989 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -491.771210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.771210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.771210 (E_RNA) where: Base-Base interactions energy: -359.562 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.001 local terms energy: -132.208565 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -281.884229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.884229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.884229 (E_RNA) where: Base-Base interactions energy: -185.407 where: short stacking energy: -72.980 Base-Backbone interact. energy: -0.857 local terms energy: -97.851636 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -128.918149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.918149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.918149 (E_RNA) where: Base-Base interactions energy: -58.818 where: short stacking energy: -40.639 Base-Backbone interact. energy: 0.901 local terms energy: -71.960361 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -7.586 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: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -539.400969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.400969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.400969 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.002 local terms energy: -154.382216 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -529.463732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.463732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.463732 (E_RNA) where: Base-Base interactions energy: -392.752 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.003 local terms energy: -136.772829 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -523.198691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.198691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.198691 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.001 local terms energy: -140.242100 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -43.549 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -524.172635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.172635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.172635 (E_RNA) where: Base-Base interactions energy: -385.907 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.005 local terms energy: -138.260548 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -496.068150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.068150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.068150 (E_RNA) where: Base-Base interactions energy: -362.925 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.001 local terms energy: -133.598368 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -502.678338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.678338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.678338 (E_RNA) where: Base-Base interactions energy: -372.132 where: short stacking energy: -140.956 Base-Backbone interact. energy: -0.000 local terms energy: -131.489831 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -499.558188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.558188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.558188 (E_RNA) where: Base-Base interactions energy: -371.664 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.302 local terms energy: -128.488594 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -496.189815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.189815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.189815 (E_RNA) where: Base-Base interactions energy: -365.632 where: short stacking energy: -146.021 Base-Backbone interact. energy: -0.261 local terms energy: -130.297633 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -308.658792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.658792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.658792 (E_RNA) where: Base-Base interactions energy: -191.630 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.862 local terms energy: -116.167161 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -114.140157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.140157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.140157 (E_RNA) where: Base-Base interactions energy: -47.185 where: short stacking energy: -22.571 Base-Backbone interact. energy: 0.132 local terms energy: -67.086964 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -10.177 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: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -534.674800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.674800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.674800 (E_RNA) where: Base-Base interactions energy: -390.134 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.002 local terms energy: -144.539698 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -542.450149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.450149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.450149 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.000 local terms energy: -150.981620 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -520.247840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.247840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.247840 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.001 local terms energy: -138.993658 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -508.157585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.157585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.157585 (E_RNA) where: Base-Base interactions energy: -365.881 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.553 local terms energy: -142.029888 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -517.508159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.508159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.508159 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.001 local terms energy: -141.312954 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -509.514935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.514935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.514935 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -143.166 Base-Backbone interact. energy: -0.000 local terms energy: -141.573379 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -488.897025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.897025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.897025 (E_RNA) where: Base-Base interactions energy: -356.201 where: short stacking energy: -138.563 Base-Backbone interact. energy: -0.015 local terms energy: -132.681305 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -43.048 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: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -498.613879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.613879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.613879 (E_RNA) where: Base-Base interactions energy: -371.693 where: short stacking energy: -143.115 Base-Backbone interact. energy: -0.043 local terms energy: -127.231940 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -297.606449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.606449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.606449 (E_RNA) where: Base-Base interactions energy: -204.469 where: short stacking energy: -77.245 Base-Backbone interact. energy: -0.766 local terms energy: -92.656031 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -13.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -127.851124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.851124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.851124 (E_RNA) where: Base-Base interactions energy: -49.384 where: short stacking energy: -45.674 Base-Backbone interact. energy: -0.780 local terms energy: -77.687134 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -12.133 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -535.171377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.171377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.171377 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.002 local terms energy: -147.294180 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -533.138407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.138407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.138407 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.001 local terms energy: -146.558100 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -523.550474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.550474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.550474 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.002 local terms energy: -140.799922 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -521.553915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.553915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.553915 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.001 local terms energy: -139.717760 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -513.597520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.597520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.597520 (E_RNA) where: Base-Base interactions energy: -383.786 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.003 local terms energy: -129.808207 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -505.854420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.854420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.854420 (E_RNA) where: Base-Base interactions energy: -370.103 where: short stacking energy: -141.071 Base-Backbone interact. energy: -0.002 local terms energy: -135.748993 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -45.044 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: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -503.699779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.699779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.699779 (E_RNA) where: Base-Base interactions energy: -372.608 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.239 local terms energy: -131.160427 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -485.878427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.878427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.878427 (E_RNA) where: Base-Base interactions energy: -360.273 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.003 local terms energy: -125.602471 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -40.574 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -291.499338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.499338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.499338 (E_RNA) where: Base-Base interactions energy: -198.330 where: short stacking energy: -80.658 Base-Backbone interact. energy: 0.152 local terms energy: -93.321590 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -107.318517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.318517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.318517 (E_RNA) where: Base-Base interactions energy: -37.834 where: short stacking energy: -15.692 Base-Backbone interact. energy: 0.066 local terms energy: -70.448827 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: 13.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -542.848781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.848781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.848781 (E_RNA) where: Base-Base interactions energy: -390.359 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.001 local terms energy: -152.488376 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -522.220806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.220806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.220806 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.042 local terms energy: -129.448535 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -530.739126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.739126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.739126 (E_RNA) where: Base-Base interactions energy: -389.099 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.041 local terms energy: -141.599060 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -507.243492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.243492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.243492 (E_RNA) where: Base-Base interactions energy: -376.854 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.003 local terms energy: -135.221002 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -521.293881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.293881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.293881 (E_RNA) where: Base-Base interactions energy: -378.090 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.242 local terms energy: -142.961830 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -516.997133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.997133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.997133 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.002 local terms energy: -133.877100 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -511.709920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.709920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.709920 (E_RNA) where: Base-Base interactions energy: -376.390 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.017 local terms energy: -135.440511 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -489.041510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.041510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.041510 (E_RNA) where: Base-Base interactions energy: -355.816 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.287 local terms energy: -133.293932 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -253.622633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.622633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.622633 (E_RNA) where: Base-Base interactions energy: -151.583 where: short stacking energy: -68.680 Base-Backbone interact. energy: -0.201 local terms energy: -101.838552 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -11.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -131.020037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.020037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.020037 (E_RNA) where: Base-Base interactions energy: -58.945 where: short stacking energy: -27.008 Base-Backbone interact. energy: -0.572 local terms energy: -72.826360 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: 3.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -541.560841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.560841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.560841 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.001 local terms energy: -149.848188 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -538.870177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.870177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.870177 (E_RNA) where: Base-Base interactions energy: -390.246 where: short stacking energy: -151.556 Base-Backbone interact. energy: -0.000 local terms energy: -148.624297 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -529.090581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.090581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.090581 (E_RNA) where: Base-Base interactions energy: -384.362 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.244 local terms energy: -144.484588 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -514.524188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.524188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.524188 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.008 local terms energy: -130.563878 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -515.809294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.809294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.809294 (E_RNA) where: Base-Base interactions energy: -384.519 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.008 local terms energy: -131.706974 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -512.816131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.816131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.816131 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.001 local terms energy: -129.897384 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -491.202043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.202043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.202043 (E_RNA) where: Base-Base interactions energy: -350.751 where: short stacking energy: -133.067 Base-Backbone interact. energy: -0.009 local terms energy: -140.441663 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -41.859 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: 137 Temperature: 1.250000 Total energy: -496.270014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.270014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.270014 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.004 local terms energy: -121.656798 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -8.230 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -273.993498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.993498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.993498 (E_RNA) where: Base-Base interactions energy: -188.763 where: short stacking energy: -68.468 Base-Backbone interact. energy: -0.251 local terms energy: -84.979222 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.149 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: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -114.834046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.834046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.834046 (E_RNA) where: Base-Base interactions energy: -27.978 where: short stacking energy: -24.391 Base-Backbone interact. energy: 2.065 local terms energy: -89.479025 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: 4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -541.535183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.535183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.535183 (E_RNA) where: Base-Base interactions energy: -391.795 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.000 local terms energy: -149.739624 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -535.677603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.677603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.677603 (E_RNA) where: Base-Base interactions energy: -387.134 where: short stacking energy: -145.887 Base-Backbone interact. energy: -0.002 local terms energy: -148.541550 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -519.272975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.272975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.272975 (E_RNA) where: Base-Base interactions energy: -385.733 where: short stacking energy: -151.381 Base-Backbone interact. energy: -0.001 local terms energy: -133.982165 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -518.012818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.012818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.012818 (E_RNA) where: Base-Base interactions energy: -379.934 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.002 local terms energy: -138.077576 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -43.244 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -507.501178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.501178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.501178 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -138.650 Base-Backbone interact. energy: 0.588 local terms energy: -136.131473 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -502.912959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.912959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.912959 (E_RNA) where: Base-Base interactions energy: -360.552 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.583 local terms energy: -142.833378 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -498.254605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.254605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.254605 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.013 local terms energy: -119.316618 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -491.044723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.044723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.044723 (E_RNA) where: Base-Base interactions energy: -368.332 where: short stacking energy: -141.656 Base-Backbone interact. energy: -0.006 local terms energy: -122.706685 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -291.577715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.577715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.577715 (E_RNA) where: Base-Base interactions energy: -183.402 where: short stacking energy: -72.993 Base-Backbone interact. energy: -1.759 local terms energy: -106.416610 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -114.476705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.476705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.476705 (E_RNA) where: Base-Base interactions energy: -49.761 where: short stacking energy: -28.132 Base-Backbone interact. energy: 0.015 local terms energy: -64.731278 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: 9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -553.313904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313904 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.280 local terms energy: -153.288811 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -530.978211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.978211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.978211 (E_RNA) where: Base-Base interactions energy: -384.583 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.001 local terms energy: -146.394217 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -519.051382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.051382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.051382 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.258 local terms energy: -142.640722 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -509.231887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.231887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.231887 (E_RNA) where: Base-Base interactions energy: -369.995 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.593 local terms energy: -138.643337 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -510.476397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.476397 (E_RNA) where: Base-Base interactions energy: -371.600 where: short stacking energy: -142.088 Base-Backbone interact. energy: -0.005 local terms energy: -139.384518 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -494.631454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.631454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.631454 (E_RNA) where: Base-Base interactions energy: -363.584 where: short stacking energy: -140.481 Base-Backbone interact. energy: -0.001 local terms energy: -133.410258 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -485.761614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.761614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.761614 (E_RNA) where: Base-Base interactions energy: -352.323 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.017 local terms energy: -133.422305 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -41.666 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: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -494.264550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.264550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.264550 (E_RNA) where: Base-Base interactions energy: -367.350 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.001 local terms energy: -127.199816 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -325.282029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.282029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.282029 (E_RNA) where: Base-Base interactions energy: -217.655 where: short stacking energy: -96.845 Base-Backbone interact. energy: 0.526 local terms energy: -108.279962 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -127.864117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.864117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.864117 (E_RNA) where: Base-Base interactions energy: -43.940 where: short stacking energy: -28.362 Base-Backbone interact. energy: 1.907 local terms energy: -85.830705 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -543.027709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.027709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.027709 (E_RNA) where: Base-Base interactions energy: -384.304 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.576 local terms energy: -158.147849 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -541.732421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.732421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.732421 (E_RNA) where: Base-Base interactions energy: -394.323 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.000 local terms energy: -147.408857 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -521.379882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.379882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.379882 (E_RNA) where: Base-Base interactions energy: -391.016 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.012 local terms energy: -130.352438 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -41.767 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -514.926001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.926001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.926001 (E_RNA) where: Base-Base interactions energy: -376.888 where: short stacking energy: -141.288 Base-Backbone interact. energy: -0.422 local terms energy: -137.616109 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -43.731 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: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -509.595638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.595638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.595638 (E_RNA) where: Base-Base interactions energy: -375.619 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.240 local terms energy: -136.778293 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -510.317940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.317940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.317940 (E_RNA) where: Base-Base interactions energy: -374.924 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.281 local terms energy: -135.428808 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -493.293807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.293807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.293807 (E_RNA) where: Base-Base interactions energy: -364.864 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.002 local terms energy: -128.427949 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -471.444148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.444148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.444148 (E_RNA) where: Base-Base interactions energy: -339.931 where: short stacking energy: -125.187 Base-Backbone interact. energy: -0.202 local terms energy: -131.450846 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -298.288365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.288365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.288365 (E_RNA) where: Base-Base interactions energy: -191.111 where: short stacking energy: -88.190 Base-Backbone interact. energy: -0.581 local terms energy: -106.596849 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -151.203870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.203870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.203870 (E_RNA) where: Base-Base interactions energy: -75.781 where: short stacking energy: -48.874 Base-Backbone interact. energy: -0.770 local terms energy: -74.652552 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -1.670 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: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -541.964653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.964653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964653 (E_RNA) where: Base-Base interactions energy: -389.880 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.000 local terms energy: -152.084537 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -538.523343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.523343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.523343 (E_RNA) where: Base-Base interactions energy: -383.701 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.000 local terms energy: -154.822287 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -531.871858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.871858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.871858 (E_RNA) where: Base-Base interactions energy: -383.977 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.316 local terms energy: -147.578652 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -518.372147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.372147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.372147 (E_RNA) where: Base-Base interactions energy: -376.120 where: short stacking energy: -145.412 Base-Backbone interact. energy: -0.003 local terms energy: -142.504039 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -503.112546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.112546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.112546 (E_RNA) where: Base-Base interactions energy: -371.951 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.004 local terms energy: -131.955487 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -497.064721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.064721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.064721 (E_RNA) where: Base-Base interactions energy: -373.459 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.004 local terms energy: -123.805590 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -498.578902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.578902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.578902 (E_RNA) where: Base-Base interactions energy: -367.411 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.788 local terms energy: -130.445432 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -434.266681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.266681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.266681 (E_RNA) where: Base-Base interactions energy: -321.666 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.005 local terms energy: -112.595488 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -38.800 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: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -294.575721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.575721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.575721 (E_RNA) where: Base-Base interactions energy: -190.829 where: short stacking energy: -76.568 Base-Backbone interact. energy: -0.088 local terms energy: -104.522497 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -138.090891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.090891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.090891 (E_RNA) where: Base-Base interactions energy: -68.017 where: short stacking energy: -25.168 Base-Backbone interact. energy: 1.004 local terms energy: -71.077372 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: 1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -540.999413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.999413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.999413 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -147.330 Base-Backbone interact. energy: -0.001 local terms energy: -150.733761 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -536.047992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.047992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.047992 (E_RNA) where: Base-Base interactions energy: -388.037 where: short stacking energy: -150.086 Base-Backbone interact. energy: -0.000 local terms energy: -148.010186 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -527.695321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.695321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.695321 (E_RNA) where: Base-Base interactions energy: -380.532 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.447 local terms energy: -148.583732 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -523.456339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.456339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.456339 (E_RNA) where: Base-Base interactions energy: -385.639 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.004 local terms energy: -137.813118 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -510.610996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.610996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.610996 (E_RNA) where: Base-Base interactions energy: -371.808 where: short stacking energy: -144.117 Base-Backbone interact. energy: -0.003 local terms energy: -138.800871 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -499.891167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.891167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.891167 (E_RNA) where: Base-Base interactions energy: -358.648 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.001 local terms energy: -141.474726 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -508.435129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.435129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.435129 (E_RNA) where: Base-Base interactions energy: -370.016 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.167 local terms energy: -138.252927 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -422.536126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.536126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.536126 (E_RNA) where: Base-Base interactions energy: -321.676 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.061 local terms energy: -100.798362 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -289.334235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.334235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.334235 (E_RNA) where: Base-Base interactions energy: -193.579 where: short stacking energy: -72.713 Base-Backbone interact. energy: -0.267 local terms energy: -95.488367 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -122.182774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.182774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.182774 (E_RNA) where: Base-Base interactions energy: -46.787 where: short stacking energy: -33.990 Base-Backbone interact. energy: -0.209 local terms energy: -75.186836 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: 3.995 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: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -537.019970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.019970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.019970 (E_RNA) where: Base-Base interactions energy: -388.433 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.001 local terms energy: -148.586778 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -537.490969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.490969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.490969 (E_RNA) where: Base-Base interactions energy: -395.875 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.002 local terms energy: -141.894453 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -525.663369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.663369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.663369 (E_RNA) where: Base-Base interactions energy: -387.615 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.587 local terms energy: -137.750961 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -505.156059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.156059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.156059 (E_RNA) where: Base-Base interactions energy: -373.147 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.003 local terms energy: -132.006426 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -504.850488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.850488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.850488 (E_RNA) where: Base-Base interactions energy: -379.414 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.240 local terms energy: -125.197366 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -511.941060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.941060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.941060 (E_RNA) where: Base-Base interactions energy: -370.162 where: short stacking energy: -141.732 Base-Backbone interact. energy: -0.243 local terms energy: -141.536758 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -471.387583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.387583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.387583 (E_RNA) where: Base-Base interactions energy: -343.433 where: short stacking energy: -130.891 Base-Backbone interact. energy: -0.007 local terms energy: -127.947996 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -39.367 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: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -474.742650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.742650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.742650 (E_RNA) where: Base-Base interactions energy: -351.897 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.017 local terms energy: -123.054155 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -300.679547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.679547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.679547 (E_RNA) where: Base-Base interactions energy: -191.277 where: short stacking energy: -90.751 Base-Backbone interact. energy: -0.247 local terms energy: -109.156158 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -141.892610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.892610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.892610 (E_RNA) where: Base-Base interactions energy: -77.877 where: short stacking energy: -29.950 Base-Backbone interact. energy: -0.743 local terms energy: -64.798238 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: 3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -545.701681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.701681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.701681 (E_RNA) where: Base-Base interactions energy: -393.729 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.001 local terms energy: -153.801408 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -534.485847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.485847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.485847 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.002 local terms energy: -143.886207 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -533.108735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.108735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.108735 (E_RNA) where: Base-Base interactions energy: -388.046 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.158 local terms energy: -144.904902 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -43.173 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: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -515.474748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.474748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.474748 (E_RNA) where: Base-Base interactions energy: -377.506 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.045 local terms energy: -137.923900 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -508.810318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.810318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.810318 (E_RNA) where: Base-Base interactions energy: -371.612 where: short stacking energy: -141.630 Base-Backbone interact. energy: -0.001 local terms energy: -137.197096 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -503.470818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.470818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.470818 (E_RNA) where: Base-Base interactions energy: -365.566 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.001 local terms energy: -140.779881 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.875 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -486.736729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.736729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.736729 (E_RNA) where: Base-Base interactions energy: -358.109 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.001 local terms energy: -128.627406 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -467.719732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.719732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.719732 (E_RNA) where: Base-Base interactions energy: -350.105 where: short stacking energy: -130.044 Base-Backbone interact. energy: 0.574 local terms energy: -118.188054 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -307.498042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.498042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.498042 (E_RNA) where: Base-Base interactions energy: -198.917 where: short stacking energy: -86.087 Base-Backbone interact. energy: -0.167 local terms energy: -108.414089 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -209.799759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.799759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.799759 (E_RNA) where: Base-Base interactions energy: -124.131 where: short stacking energy: -55.187 Base-Backbone interact. energy: 0.017 local terms energy: -85.685608 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -540.929301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.929301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.929301 (E_RNA) where: Base-Base interactions energy: -383.620 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.156 local terms energy: -157.152882 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -533.040570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.040570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040570 (E_RNA) where: Base-Base interactions energy: -389.372 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.338 local terms energy: -144.067011 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -529.845215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.845215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.845215 (E_RNA) where: Base-Base interactions energy: -384.212 where: short stacking energy: -148.859 Base-Backbone interact. energy: -0.001 local terms energy: -145.990037 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -522.913760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.913760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.913760 (E_RNA) where: Base-Base interactions energy: -377.534 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.001 local terms energy: -145.378602 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -507.769771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.769771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.769771 (E_RNA) where: Base-Base interactions energy: -375.409 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.002 local terms energy: -132.359355 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -42.973 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -477.395633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.395633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.395633 (E_RNA) where: Base-Base interactions energy: -348.042 where: short stacking energy: -127.335 Base-Backbone interact. energy: -0.001 local terms energy: -129.352079 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -485.608681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.608681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.608681 (E_RNA) where: Base-Base interactions energy: -361.682 where: short stacking energy: -144.966 Base-Backbone interact. energy: 0.517 local terms energy: -124.442989 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -42.751 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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -487.462054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.462054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.462054 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.011 local terms energy: -118.065263 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -298.591096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.591096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.591096 (E_RNA) where: Base-Base interactions energy: -194.629 where: short stacking energy: -89.795 Base-Backbone interact. energy: -0.193 local terms energy: -103.769057 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -187.289324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.289324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.289324 (E_RNA) where: Base-Base interactions energy: -100.759 where: short stacking energy: -42.455 Base-Backbone interact. energy: 0.286 local terms energy: -87.170753 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -540.523200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.523200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.523200 (E_RNA) where: Base-Base interactions energy: -390.425 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.001 local terms energy: -150.097583 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -44.567 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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -532.562688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.562688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.562688 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.001 local terms energy: -147.251985 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -528.054722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.054722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.054722 (E_RNA) where: Base-Base interactions energy: -380.700 where: short stacking energy: -149.331 Base-Backbone interact. energy: -0.042 local terms energy: -147.312995 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -43.040 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: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -521.605318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.605318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.605318 (E_RNA) where: Base-Base interactions energy: -378.860 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.001 local terms energy: -142.745010 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -503.410202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.410202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.410202 (E_RNA) where: Base-Base interactions energy: -368.127 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.239 local terms energy: -135.043851 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -487.335758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.335758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.335758 (E_RNA) where: Base-Base interactions energy: -361.570 where: short stacking energy: -140.739 Base-Backbone interact. energy: -0.008 local terms energy: -125.758282 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -501.998519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.998519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.998519 (E_RNA) where: Base-Base interactions energy: -366.923 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.017 local terms energy: -135.058793 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -478.334334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.334334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.334334 (E_RNA) where: Base-Base interactions energy: -346.501 where: short stacking energy: -129.007 Base-Backbone interact. energy: -0.193 local terms energy: -132.231724 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -296.115665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.115665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.115665 (E_RNA) where: Base-Base interactions energy: -192.667 where: short stacking energy: -83.295 Base-Backbone interact. energy: -0.695 local terms energy: -102.753413 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -138.029138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.029138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.029138 (E_RNA) where: Base-Base interactions energy: -69.954 where: short stacking energy: -36.756 Base-Backbone interact. energy: -2.176 local terms energy: -65.899004 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: 6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -537.769164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.769164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.769164 (E_RNA) where: Base-Base interactions energy: -394.820 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.001 local terms energy: -143.215951 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -532.137451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.137451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.137451 (E_RNA) where: Base-Base interactions energy: -388.349 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.002 local terms energy: -143.787397 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -533.384647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.384647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.384647 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.000 local terms energy: -145.208013 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -45.596 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: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -521.834828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.834828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.834828 (E_RNA) where: Base-Base interactions energy: -376.358 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.029 local terms energy: -145.447335 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -47.362 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: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -508.440688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.440688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.440688 (E_RNA) where: Base-Base interactions energy: -365.960 where: short stacking energy: -143.837 Base-Backbone interact. energy: 2.184 local terms energy: -144.664488 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -500.572321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.572321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.572321 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -147.204 Base-Backbone interact. energy: -0.003 local terms energy: -133.218470 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -477.073474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.073474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.073474 (E_RNA) where: Base-Base interactions energy: -344.567 where: short stacking energy: -132.132 Base-Backbone interact. energy: -0.242 local terms energy: -132.264504 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -484.447620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.447620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.447620 (E_RNA) where: Base-Base interactions energy: -359.930 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.030 local terms energy: -126.374327 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -341.345479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.345479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.345479 (E_RNA) where: Base-Base interactions energy: -235.455 where: short stacking energy: -91.878 Base-Backbone interact. energy: -0.101 local terms energy: -105.789064 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -176.643278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.643278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.643278 (E_RNA) where: Base-Base interactions energy: -97.377 where: short stacking energy: -48.360 Base-Backbone interact. energy: -1.044 local terms energy: -78.221883 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -544.019892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.019892 (E_RNA) where: Base-Base interactions energy: -391.332 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.001 local terms energy: -152.686836 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -534.053947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.053947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.053947 (E_RNA) where: Base-Base interactions energy: -388.800 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.001 local terms energy: -145.252973 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -532.345070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.345070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.345070 (E_RNA) where: Base-Base interactions energy: -389.947 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.001 local terms energy: -142.397536 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -526.032901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.032901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.032901 (E_RNA) where: Base-Base interactions energy: -383.016 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.004 local terms energy: -143.848629 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -510.958425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.958425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.958425 (E_RNA) where: Base-Base interactions energy: -378.997 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.007 local terms energy: -131.954266 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -504.808965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.808965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.808965 (E_RNA) where: Base-Base interactions energy: -373.837 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.280 local terms energy: -130.692416 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -477.582122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.582122 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -130.457 Base-Backbone interact. energy: -0.070 local terms energy: -119.468054 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -20.057 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: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -481.687396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.687396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.687396 (E_RNA) where: Base-Base interactions energy: -349.836 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.010 local terms energy: -135.369959 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -341.494456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.494456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.494456 (E_RNA) where: Base-Base interactions energy: -227.563 where: short stacking energy: -87.970 Base-Backbone interact. energy: -0.206 local terms energy: -113.725245 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -200.357709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.357709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.357709 (E_RNA) where: Base-Base interactions energy: -120.366 where: short stacking energy: -53.238 Base-Backbone interact. energy: 0.206 local terms energy: -80.406686 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -547.204893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.204893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.204893 (E_RNA) where: Base-Base interactions energy: -398.867 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.002 local terms energy: -148.335976 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -533.130460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.130460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.130460 (E_RNA) where: Base-Base interactions energy: -388.016 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.001 local terms energy: -145.113109 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -522.186551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.186551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.186551 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.006 local terms energy: -136.498562 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -538.918947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.918947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.918947 (E_RNA) where: Base-Base interactions energy: -386.209 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.002 local terms energy: -152.708296 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -44.323 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -507.407003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.407003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.407003 (E_RNA) where: Base-Base interactions energy: -361.883 where: short stacking energy: -136.368 Base-Backbone interact. energy: 1.520 local terms energy: -147.961400 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -481.761212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.761212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.761212 (E_RNA) where: Base-Base interactions energy: -355.578 where: short stacking energy: -136.060 Base-Backbone interact. energy: -0.022 local terms energy: -126.161614 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -40.597 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -521.442028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.442028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.442028 (E_RNA) where: Base-Base interactions energy: -378.325 where: short stacking energy: -140.857 Base-Backbone interact. energy: -0.005 local terms energy: -143.112564 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -47.284 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: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -487.032137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.032137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.032137 (E_RNA) where: Base-Base interactions energy: -359.484 where: short stacking energy: -137.914 Base-Backbone interact. energy: -0.001 local terms energy: -127.546703 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -336.367272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.367272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.367272 (E_RNA) where: Base-Base interactions energy: -241.828 where: short stacking energy: -88.540 Base-Backbone interact. energy: -0.702 local terms energy: -93.837389 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -236.698453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.698453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.698453 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -72.486 Base-Backbone interact. energy: -0.288 local terms energy: -86.470319 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -534.735578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.735578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.735578 (E_RNA) where: Base-Base interactions energy: -388.594 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.001 local terms energy: -146.140407 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -539.154167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.154167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.154167 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.001 local terms energy: -144.879060 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -527.006067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.006067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.006067 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -146.108 Base-Backbone interact. energy: -0.003 local terms energy: -151.714630 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -518.744525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.744525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.744525 (E_RNA) where: Base-Base interactions energy: -373.183 where: short stacking energy: -142.656 Base-Backbone interact. energy: -0.004 local terms energy: -145.557352 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -500.255947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.255947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.255947 (E_RNA) where: Base-Base interactions energy: -370.909 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.018 local terms energy: -129.329088 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -43.110 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: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -500.653062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.653062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.653062 (E_RNA) where: Base-Base interactions energy: -368.034 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.004 local terms energy: -133.258929 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -491.795580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.795580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.795580 (E_RNA) where: Base-Base interactions energy: -348.768 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.004 local terms energy: -144.134330 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -486.854718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.854718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.854718 (E_RNA) where: Base-Base interactions energy: -361.935 where: short stacking energy: -134.949 Base-Backbone interact. energy: -0.002 local terms energy: -124.917785 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -349.479532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.479532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.479532 (E_RNA) where: Base-Base interactions energy: -240.939 where: short stacking energy: -91.166 Base-Backbone interact. energy: -1.386 local terms energy: -107.155251 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -283.455582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.455582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.455582 (E_RNA) where: Base-Base interactions energy: -185.625 where: short stacking energy: -67.574 Base-Backbone interact. energy: -0.612 local terms energy: -97.218768 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -536.138547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.138547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.138547 (E_RNA) where: Base-Base interactions energy: -388.067 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.007 local terms energy: -148.064183 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -544.216442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.216442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.216442 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.004 local terms energy: -152.238912 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -526.517956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.517956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.517956 (E_RNA) where: Base-Base interactions energy: -387.239 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.122 local terms energy: -139.156144 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -43.661 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -515.076717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.076717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.076717 (E_RNA) where: Base-Base interactions energy: -378.164 where: short stacking energy: -138.784 Base-Backbone interact. energy: -0.002 local terms energy: -136.911118 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -43.277 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -516.983760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.983760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.983760 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.000 local terms energy: -142.987107 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -505.628928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.628928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.628928 (E_RNA) where: Base-Base interactions energy: -373.063 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.000 local terms energy: -132.565540 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -476.621804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.621804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.621804 (E_RNA) where: Base-Base interactions energy: -350.507 where: short stacking energy: -134.445 Base-Backbone interact. energy: 2.132 local terms energy: -128.482226 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -19.884 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: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -476.150812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.150812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.150812 (E_RNA) where: Base-Base interactions energy: -365.846 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.246 local terms energy: -110.059174 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -5.050 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -316.634554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.634554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.634554 (E_RNA) where: Base-Base interactions energy: -225.902 where: short stacking energy: -94.535 Base-Backbone interact. energy: -0.067 local terms energy: -90.665641 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -22.581 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -316.040499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.040499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.040499 (E_RNA) where: Base-Base interactions energy: -216.468 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.859 local terms energy: -100.017340 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -537.306833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.306833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.306833 (E_RNA) where: Base-Base interactions energy: -386.514 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.239 local terms energy: -151.304157 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -532.536354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.536354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.536354 (E_RNA) where: Base-Base interactions energy: -391.451 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.003 local terms energy: -141.082683 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -535.134179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.134179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.134179 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.044 local terms energy: -142.027191 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -510.563946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.563946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.563946 (E_RNA) where: Base-Base interactions energy: -383.298 where: short stacking energy: -145.978 Base-Backbone interact. energy: -0.040 local terms energy: -127.226303 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -517.726676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.726676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.726676 (E_RNA) where: Base-Base interactions energy: -374.251 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.050 local terms energy: -143.425571 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -46.211 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -497.535804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.535804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.535804 (E_RNA) where: Base-Base interactions energy: -375.909 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.001 local terms energy: -121.626177 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -480.048540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.048540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.048540 (E_RNA) where: Base-Base interactions energy: -361.796 where: short stacking energy: -138.562 Base-Backbone interact. energy: -0.213 local terms energy: -118.657355 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -443.207186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.207186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.207186 (E_RNA) where: Base-Base interactions energy: -326.861 where: short stacking energy: -124.571 Base-Backbone interact. energy: -0.039 local terms energy: -117.449941 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -374.518510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.518510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.518510 (E_RNA) where: Base-Base interactions energy: -259.010 where: short stacking energy: -99.176 Base-Backbone interact. energy: -0.238 local terms energy: -115.270179 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -21.899 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: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -323.883958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.883958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.883958 (E_RNA) where: Base-Base interactions energy: -215.465 where: short stacking energy: -83.495 Base-Backbone interact. energy: -0.897 local terms energy: -107.522045 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -20.970 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: 153 Temperature: 0.900000 Total energy: -532.608326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.608326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.608326 (E_RNA) where: Base-Base interactions energy: -386.552 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.592 local terms energy: -146.713552 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -529.216812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.216812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216812 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -144.159 Base-Backbone interact. energy: -0.043 local terms energy: -148.793443 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -43.898 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: 153 Temperature: 1.000000 Total energy: -534.391782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.391782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.391782 (E_RNA) where: Base-Base interactions energy: -382.720 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.001 local terms energy: -151.671454 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -515.092392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.092392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.092392 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.003 local terms energy: -135.671970 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -495.937226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.937226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.937226 (E_RNA) where: Base-Base interactions energy: -361.488 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.125 local terms energy: -134.324193 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -40.432 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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -489.842834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.842834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.842834 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -143.324 Base-Backbone interact. energy: -0.001 local terms energy: -117.970055 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -41.711 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: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -484.270810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.270810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.270810 (E_RNA) where: Base-Base interactions energy: -358.089 where: short stacking energy: -134.994 Base-Backbone interact. energy: -0.161 local terms energy: -126.020610 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -42.843 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: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -471.571327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.571327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.571327 (E_RNA) where: Base-Base interactions energy: -353.081 where: short stacking energy: -128.785 Base-Backbone interact. energy: -0.061 local terms energy: -121.513979 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -452.614049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.614049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.614049 (E_RNA) where: Base-Base interactions energy: -333.379 where: short stacking energy: -129.478 Base-Backbone interact. energy: -0.042 local terms energy: -119.339306 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -307.966320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.966320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.966320 (E_RNA) where: Base-Base interactions energy: -196.391 where: short stacking energy: -81.455 Base-Backbone interact. energy: 0.450 local terms energy: -112.025538 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -15.405 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: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -536.518644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.518644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.518644 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.241 local terms energy: -143.324514 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -540.442254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.442254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.442254 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.002 local terms energy: -146.982553 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -528.081865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.081865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.081865 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.000 local terms energy: -137.708530 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -527.745670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.745670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.745670 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.042 local terms energy: -140.038634 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -514.219002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.219002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.219002 (E_RNA) where: Base-Base interactions energy: -376.140 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.000 local terms energy: -138.342198 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -504.468127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.468127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.468127 (E_RNA) where: Base-Base interactions energy: -365.370 where: short stacking energy: -140.082 Base-Backbone interact. energy: -0.045 local terms energy: -139.475829 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -495.147727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.147727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.147727 (E_RNA) where: Base-Base interactions energy: -365.641 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.212 local terms energy: -129.295410 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -481.340026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.340026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.340026 (E_RNA) where: Base-Base interactions energy: -361.952 where: short stacking energy: -137.675 Base-Backbone interact. energy: -0.084 local terms energy: -119.914267 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -469.716504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.716504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.716504 (E_RNA) where: Base-Base interactions energy: -336.606 where: short stacking energy: -134.642 Base-Backbone interact. energy: -0.026 local terms energy: -133.084246 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -275.299175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.299175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.299175 (E_RNA) where: Base-Base interactions energy: -166.323 where: short stacking energy: -63.913 Base-Backbone interact. energy: -1.320 local terms energy: -107.667733 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -537.028479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.028479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.028479 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -152.388 Base-Backbone interact. energy: -0.000 local terms energy: -146.139096 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -44.897 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -537.860557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.860557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.860557 (E_RNA) where: Base-Base interactions energy: -383.755 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.000 local terms energy: -154.257809 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -526.766567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.766567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.766567 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.003 local terms energy: -147.971358 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -522.041122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.041122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.041122 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.124 local terms energy: -154.253160 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -523.650478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.650478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650478 (E_RNA) where: Base-Base interactions energy: -381.959 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.000 local terms energy: -141.690789 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -493.681485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.681485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.681485 (E_RNA) where: Base-Base interactions energy: -370.674 where: short stacking energy: -140.046 Base-Backbone interact. energy: -0.001 local terms energy: -123.522202 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -494.970630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.970630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.970630 (E_RNA) where: Base-Base interactions energy: -371.413 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.003 local terms energy: -127.305075 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -477.382890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.382890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.382890 (E_RNA) where: Base-Base interactions energy: -363.853 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.004 local terms energy: -113.526433 where: bonds (distance) C4'-P energy: -5.011 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -464.913801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.913801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.913801 (E_RNA) where: Base-Base interactions energy: -345.954 where: short stacking energy: -131.048 Base-Backbone interact. energy: -0.046 local terms energy: -118.913943 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -274.128973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.128973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.128973 (E_RNA) where: Base-Base interactions energy: -186.553 where: short stacking energy: -72.342 Base-Backbone interact. energy: -0.705 local terms energy: -86.870794 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -541.476241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.476241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.476241 (E_RNA) where: Base-Base interactions energy: -395.217 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.001 local terms energy: -146.258872 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -45.487 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -531.042500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.042500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.042500 (E_RNA) where: Base-Base interactions energy: -380.990 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.005 local terms energy: -150.319162 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -525.552830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.552830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.552830 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.001 local terms energy: -140.786398 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -526.682578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.682578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.682578 (E_RNA) where: Base-Base interactions energy: -380.771 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.101 local terms energy: -145.810705 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -45.256 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -513.837125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.837125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.837125 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -145.641 Base-Backbone interact. energy: -0.003 local terms energy: -134.337991 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -485.703515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.703515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.703515 (E_RNA) where: Base-Base interactions energy: -364.735 where: short stacking energy: -142.260 Base-Backbone interact. energy: -0.014 local terms energy: -123.486376 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -501.278009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.278009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.278009 (E_RNA) where: Base-Base interactions energy: -373.946 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.157 local terms energy: -127.981898 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -461.562924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.562924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.562924 (E_RNA) where: Base-Base interactions energy: -344.741 where: short stacking energy: -131.839 Base-Backbone interact. energy: -0.013 local terms energy: -116.809133 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -449.955366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.955366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.955366 (E_RNA) where: Base-Base interactions energy: -336.057 where: short stacking energy: -129.740 Base-Backbone interact. energy: -0.222 local terms energy: -113.676989 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -277.216317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.216317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.216317 (E_RNA) where: Base-Base interactions energy: -180.691 where: short stacking energy: -74.391 Base-Backbone interact. energy: -0.174 local terms energy: -96.350796 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -14.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -543.768863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.768863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.768863 (E_RNA) where: Base-Base interactions energy: -399.550 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.000 local terms energy: -144.695518 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -24.151 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: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -530.568951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.568951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.568951 (E_RNA) where: Base-Base interactions energy: -391.544 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.002 local terms energy: -139.050203 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -529.438710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.438710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.438710 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.000 local terms energy: -146.166817 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -523.242993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.242993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.242993 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.008 local terms energy: -135.589767 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -506.285819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.285819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.285819 (E_RNA) where: Base-Base interactions energy: -369.465 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.001 local terms energy: -136.820573 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -41.685 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: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -511.248694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.248694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.248694 (E_RNA) where: Base-Base interactions energy: -364.353 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.004 local terms energy: -147.163203 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -493.885749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.885749 (E_RNA) where: Base-Base interactions energy: -373.507 where: short stacking energy: -141.694 Base-Backbone interact. energy: -0.045 local terms energy: -120.333725 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -18.085 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: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -462.798226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.798226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.798226 (E_RNA) where: Base-Base interactions energy: -347.205 where: short stacking energy: -122.037 Base-Backbone interact. energy: -0.147 local terms energy: -115.445898 where: bonds (distance) C4'-P energy: -9.947 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -442.061190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.061190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.061190 (E_RNA) where: Base-Base interactions energy: -339.236 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.046 local terms energy: -102.779502 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -251.784810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.784810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.784810 (E_RNA) where: Base-Base interactions energy: -173.477 where: short stacking energy: -63.460 Base-Backbone interact. energy: 0.512 local terms energy: -81.306099 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -539.517668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.517668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.517668 (E_RNA) where: Base-Base interactions energy: -390.852 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.216 local terms energy: -148.448927 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -543.331186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.331186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.331186 (E_RNA) where: Base-Base interactions energy: -397.389 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.001 local terms energy: -145.941469 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -534.824773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.824773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.824773 (E_RNA) where: Base-Base interactions energy: -381.001 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.123 local terms energy: -153.699991 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -503.424116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.424116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.424116 (E_RNA) where: Base-Base interactions energy: -370.120 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.163 local terms energy: -133.797249 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -520.117263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.117263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.117263 (E_RNA) where: Base-Base interactions energy: -373.478 where: short stacking energy: -141.967 Base-Backbone interact. energy: -0.290 local terms energy: -146.350568 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -507.572991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.572991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.572991 (E_RNA) where: Base-Base interactions energy: -373.889 where: short stacking energy: -146.816 Base-Backbone interact. energy: -0.491 local terms energy: -133.192905 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -45.265 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: 158 Temperature: 1.200000 Total energy: -484.784392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.784392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.784392 (E_RNA) where: Base-Base interactions energy: -360.502 where: short stacking energy: -138.628 Base-Backbone interact. energy: -0.010 local terms energy: -124.974698 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -473.698783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.698783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.698783 (E_RNA) where: Base-Base interactions energy: -350.257 where: short stacking energy: -135.350 Base-Backbone interact. energy: -0.004 local terms energy: -125.737736 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -477.066252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.066252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.066252 (E_RNA) where: Base-Base interactions energy: -351.885 where: short stacking energy: -138.381 Base-Backbone interact. energy: -0.225 local terms energy: -124.955705 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -255.740833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.740833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.740833 (E_RNA) where: Base-Base interactions energy: -168.306 where: short stacking energy: -62.583 Base-Backbone interact. energy: -0.684 local terms energy: -86.750435 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -14.332 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -539.343479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.343479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.343479 (E_RNA) where: Base-Base interactions energy: -385.867 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.003 local terms energy: -153.473570 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -533.124727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.124727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.124727 (E_RNA) where: Base-Base interactions energy: -386.356 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.000 local terms energy: -146.833441 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -524.937871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.937871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.937871 (E_RNA) where: Base-Base interactions energy: -373.802 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.019 local terms energy: -151.331332 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -508.583365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.583365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.583365 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -141.444 Base-Backbone interact. energy: -0.002 local terms energy: -141.381739 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -522.875561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.875561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.875561 (E_RNA) where: Base-Base interactions energy: -372.132 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.006 local terms energy: -150.737639 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -500.015892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.015892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.015892 (E_RNA) where: Base-Base interactions energy: -359.092 where: short stacking energy: -139.822 Base-Backbone interact. energy: -0.007 local terms energy: -140.915998 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -41.070 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: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -493.473119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.473119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.473119 (E_RNA) where: Base-Base interactions energy: -361.588 where: short stacking energy: -137.690 Base-Backbone interact. energy: 0.305 local terms energy: -132.189824 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -495.492969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.492969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.492969 (E_RNA) where: Base-Base interactions energy: -378.108 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.001 local terms energy: -117.383858 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -471.417734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.417734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.417734 (E_RNA) where: Base-Base interactions energy: -347.922 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.003 local terms energy: -124.738928 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -269.403272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.403272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.403272 (E_RNA) where: Base-Base interactions energy: -173.552 where: short stacking energy: -82.544 Base-Backbone interact. energy: -1.424 local terms energy: -94.427451 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -15.040 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: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -535.974970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.974970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.974970 (E_RNA) where: Base-Base interactions energy: -384.923 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.007 local terms energy: -151.044962 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -539.042876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.042876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.042876 (E_RNA) where: Base-Base interactions energy: -383.708 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.002 local terms energy: -155.333040 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -519.096214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.096214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.096214 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.001 local terms energy: -136.237992 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -530.584083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.584083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.584083 (E_RNA) where: Base-Base interactions energy: -388.660 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.000 local terms energy: -141.993835 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -527.109819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.109819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.109819 (E_RNA) where: Base-Base interactions energy: -385.429 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.173 local terms energy: -141.507314 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -506.956771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.956771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.956771 (E_RNA) where: Base-Base interactions energy: -382.388 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.002 local terms energy: -124.567038 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -41.469 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: 160 Temperature: 1.200000 Total energy: -500.733426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.733426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.733426 (E_RNA) where: Base-Base interactions energy: -368.290 where: short stacking energy: -141.084 Base-Backbone interact. energy: -0.001 local terms energy: -132.442785 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -489.082515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.082515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.082515 (E_RNA) where: Base-Base interactions energy: -362.298 where: short stacking energy: -135.362 Base-Backbone interact. energy: -0.000 local terms energy: -126.784551 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -506.080792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.080792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.080792 (E_RNA) where: Base-Base interactions energy: -362.838 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.084 local terms energy: -143.159497 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -242.754077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.754077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.754077 (E_RNA) where: Base-Base interactions energy: -155.770 where: short stacking energy: -59.987 Base-Backbone interact. energy: -1.363 local terms energy: -85.621044 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -533.194552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.194552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.194552 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.007 local terms energy: -146.291234 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -528.220005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.220005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.220005 (E_RNA) where: Base-Base interactions energy: -379.585 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.002 local terms energy: -148.633292 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -508.951054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.951054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.951054 (E_RNA) where: Base-Base interactions energy: -366.420 where: short stacking energy: -144.649 Base-Backbone interact. energy: -0.585 local terms energy: -141.946149 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -40.523 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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -523.252777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.252777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.252777 (E_RNA) where: Base-Base interactions energy: -387.303 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.011 local terms energy: -137.090941 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -525.457797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.457797 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.576 local terms energy: -139.825385 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -45.569 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -511.785759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.785759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.785759 (E_RNA) where: Base-Base interactions energy: -369.193 where: short stacking energy: -141.071 Base-Backbone interact. energy: -0.003 local terms energy: -142.589784 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -500.403559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.403559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.403559 (E_RNA) where: Base-Base interactions energy: -370.060 where: short stacking energy: -147.391 Base-Backbone interact. energy: -0.002 local terms energy: -130.342045 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -491.801804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.801804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.801804 (E_RNA) where: Base-Base interactions energy: -364.722 where: short stacking energy: -135.945 Base-Backbone interact. energy: -0.004 local terms energy: -127.862045 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -463.786794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.786794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.786794 (E_RNA) where: Base-Base interactions energy: -334.033 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.005 local terms energy: -129.748508 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -237.407969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.407969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.407969 (E_RNA) where: Base-Base interactions energy: -150.864 where: short stacking energy: -57.062 Base-Backbone interact. energy: 0.518 local terms energy: -88.427693 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -12.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -538.670561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.670561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.670561 (E_RNA) where: Base-Base interactions energy: -391.697 where: short stacking energy: -153.235 Base-Backbone interact. energy: -0.004 local terms energy: -146.969636 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -533.895015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.895015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.895015 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.045 local terms energy: -140.135949 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -521.697694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.697694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.697694 (E_RNA) where: Base-Base interactions energy: -382.822 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.001 local terms energy: -138.874310 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -42.730 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -513.657986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.657986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.657986 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.001 local terms energy: -140.386793 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -517.904627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.904627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.904627 (E_RNA) where: Base-Base interactions energy: -373.963 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.043 local terms energy: -143.898964 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -505.512604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.512604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.512604 (E_RNA) where: Base-Base interactions energy: -364.557 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.001 local terms energy: -140.953801 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -43.432 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: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -495.323583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.323583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.323583 (E_RNA) where: Base-Base interactions energy: -358.501 where: short stacking energy: -134.577 Base-Backbone interact. energy: -0.007 local terms energy: -136.815567 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -46.278 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -490.386556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.386556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.386556 (E_RNA) where: Base-Base interactions energy: -369.006 where: short stacking energy: -142.651 Base-Backbone interact. energy: -0.002 local terms energy: -121.378559 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -466.996967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.996967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.996967 (E_RNA) where: Base-Base interactions energy: -337.762 where: short stacking energy: -131.185 Base-Backbone interact. energy: -0.016 local terms energy: -131.725249 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -254.275364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.275364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.275364 (E_RNA) where: Base-Base interactions energy: -155.136 where: short stacking energy: -67.279 Base-Backbone interact. energy: -2.923 local terms energy: -96.215641 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -534.555643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.555643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.555643 (E_RNA) where: Base-Base interactions energy: -388.420 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.001 local terms energy: -146.144987 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -529.706221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.706221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.706221 (E_RNA) where: Base-Base interactions energy: -381.466 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.001 local terms energy: -148.240111 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -523.377410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.377410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.377410 (E_RNA) where: Base-Base interactions energy: -380.644 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.009 local terms energy: -142.724183 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -44.382 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -514.513239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.513239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.513239 (E_RNA) where: Base-Base interactions energy: -374.994 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.004 local terms energy: -139.514691 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -45.071 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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -519.204649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.204649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.204649 (E_RNA) where: Base-Base interactions energy: -382.067 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.042 local terms energy: -137.095459 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -510.258016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.258016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.258016 (E_RNA) where: Base-Base interactions energy: -372.023 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.018 local terms energy: -138.217658 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -518.337347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.337347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.337347 (E_RNA) where: Base-Base interactions energy: -367.940 where: short stacking energy: -142.945 Base-Backbone interact. energy: -0.002 local terms energy: -150.395026 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -460.725873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.725873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.725873 (E_RNA) where: Base-Base interactions energy: -336.674 where: short stacking energy: -127.553 Base-Backbone interact. energy: 3.533 local terms energy: -127.584973 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -464.533636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.533636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.533636 (E_RNA) where: Base-Base interactions energy: -344.055 where: short stacking energy: -133.097 Base-Backbone interact. energy: -0.149 local terms energy: -120.330001 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -239.369560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.369560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.369560 (E_RNA) where: Base-Base interactions energy: -136.395 where: short stacking energy: -67.756 Base-Backbone interact. energy: -1.235 local terms energy: -101.740070 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -16.676 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -540.395884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.395884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.395884 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.003 local terms energy: -156.045054 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -527.779719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.779719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.779719 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -147.841 Base-Backbone interact. energy: -0.002 local terms energy: -148.853322 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -525.139731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.139731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.139731 (E_RNA) where: Base-Base interactions energy: -384.749 where: short stacking energy: -148.038 Base-Backbone interact. energy: -0.156 local terms energy: -140.234382 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -518.332407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.332407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.332407 (E_RNA) where: Base-Base interactions energy: -385.065 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.018 local terms energy: -133.468293 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -514.083719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.083719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.083719 (E_RNA) where: Base-Base interactions energy: -372.465 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.001 local terms energy: -141.617072 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -487.352233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.352233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.352233 (E_RNA) where: Base-Base interactions energy: -361.552 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.045 local terms energy: -126.923529 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -479.720049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.720049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.720049 (E_RNA) where: Base-Base interactions energy: -358.651 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.007 local terms energy: -121.632918 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -479.272870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.272870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.272870 (E_RNA) where: Base-Base interactions energy: -349.403 where: short stacking energy: -134.258 Base-Backbone interact. energy: -0.215 local terms energy: -129.654075 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -43.523 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -466.408407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.408407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.408407 (E_RNA) where: Base-Base interactions energy: -352.631 where: short stacking energy: -138.429 Base-Backbone interact. energy: -0.001 local terms energy: -113.776424 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -41.686 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: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -240.136618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.136618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.136618 (E_RNA) where: Base-Base interactions energy: -149.408 where: short stacking energy: -66.148 Base-Backbone interact. energy: -0.780 local terms energy: -89.948617 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -530.500918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.500918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.500918 (E_RNA) where: Base-Base interactions energy: -391.276 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.002 local terms energy: -139.223112 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -536.418664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.418664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.418664 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -148.165 Base-Backbone interact. energy: -0.321 local terms energy: -156.429879 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -528.041428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.041428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.041428 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.006 local terms energy: -145.505517 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -512.965433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.965433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.965433 (E_RNA) where: Base-Base interactions energy: -370.324 where: short stacking energy: -141.227 Base-Backbone interact. energy: -0.010 local terms energy: -143.827393 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -492.092869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.092869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.092869 (E_RNA) where: Base-Base interactions energy: -359.086 where: short stacking energy: -142.143 Base-Backbone interact. energy: -0.003 local terms energy: -133.004465 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -510.298269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.298269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.298269 (E_RNA) where: Base-Base interactions energy: -367.772 where: short stacking energy: -137.697 Base-Backbone interact. energy: -0.000 local terms energy: -142.525763 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -44.637 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -500.784868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.784868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.784868 (E_RNA) where: Base-Base interactions energy: -367.104 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.004 local terms energy: -133.676535 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -476.940501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.940501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.940501 (E_RNA) where: Base-Base interactions energy: -361.557 where: short stacking energy: -136.183 Base-Backbone interact. energy: -0.020 local terms energy: -115.363437 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -419.383089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.383089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.383089 (E_RNA) where: Base-Base interactions energy: -301.201 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.009 local terms energy: -118.173507 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -31.705 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: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -231.142021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.142021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.142021 (E_RNA) where: Base-Base interactions energy: -148.333 where: short stacking energy: -63.011 Base-Backbone interact. energy: -0.977 local terms energy: -81.832205 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -8.497 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: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -546.849596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.849596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.849596 (E_RNA) where: Base-Base interactions energy: -390.521 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.002 local terms energy: -156.326603 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -537.593578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.593578 (E_RNA) where: Base-Base interactions energy: -392.511 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.002 local terms energy: -145.141347 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -528.381424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.381424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.381424 (E_RNA) where: Base-Base interactions energy: -383.109 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.001 local terms energy: -145.271338 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -523.426002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.426002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.426002 (E_RNA) where: Base-Base interactions energy: -383.019 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.005 local terms energy: -141.635771 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -499.468804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.468804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.468804 (E_RNA) where: Base-Base interactions energy: -366.192 where: short stacking energy: -139.812 Base-Backbone interact. energy: -0.002 local terms energy: -133.275286 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -517.511509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.511509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.511509 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.161 local terms energy: -146.045406 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -477.829374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.829374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.829374 (E_RNA) where: Base-Base interactions energy: -347.712 where: short stacking energy: -135.116 Base-Backbone interact. energy: -0.002 local terms energy: -130.115100 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -42.200 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -450.092701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.092701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.092701 (E_RNA) where: Base-Base interactions energy: -329.309 where: short stacking energy: -126.777 Base-Backbone interact. energy: -0.062 local terms energy: -120.721064 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -462.778440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.778440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.778440 (E_RNA) where: Base-Base interactions energy: -341.438 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.176 local terms energy: -121.164296 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -236.349595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.349595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.349595 (E_RNA) where: Base-Base interactions energy: -140.358 where: short stacking energy: -65.036 Base-Backbone interact. energy: 0.642 local terms energy: -96.633438 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -544.717580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.717580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.717580 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.006 local terms energy: -157.057588 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -540.511550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.511550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.511550 (E_RNA) where: Base-Base interactions energy: -389.932 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.001 local terms energy: -150.578147 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -522.090041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.090041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.090041 (E_RNA) where: Base-Base interactions energy: -381.823 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.002 local terms energy: -140.264648 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -520.474138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.474138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.474138 (E_RNA) where: Base-Base interactions energy: -383.482 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.009 local terms energy: -137.763691 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -510.806573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.806573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.806573 (E_RNA) where: Base-Base interactions energy: -374.969 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.001 local terms energy: -135.835883 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -518.621768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.621768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.621768 (E_RNA) where: Base-Base interactions energy: -375.922 where: short stacking energy: -151.775 Base-Backbone interact. energy: -0.238 local terms energy: -144.769619 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -44.936 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: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -487.213196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.213196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.213196 (E_RNA) where: Base-Base interactions energy: -363.131 where: short stacking energy: -136.640 Base-Backbone interact. energy: -0.008 local terms energy: -124.074224 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -41.371 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: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -454.308113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.308113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.308113 (E_RNA) where: Base-Base interactions energy: -324.427 where: short stacking energy: -129.497 Base-Backbone interact. energy: 2.764 local terms energy: -132.645101 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -476.079763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.079763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.079763 (E_RNA) where: Base-Base interactions energy: -350.929 where: short stacking energy: -129.890 Base-Backbone interact. energy: -0.336 local terms energy: -124.814222 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -241.683365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.683365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.683365 (E_RNA) where: Base-Base interactions energy: -149.193 where: short stacking energy: -68.277 Base-Backbone interact. energy: -2.214 local terms energy: -90.275846 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -536.746183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.746183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.746183 (E_RNA) where: Base-Base interactions energy: -388.410 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.156 local terms energy: -148.179696 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -542.431721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.431721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.431721 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.125 local terms energy: -152.039522 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -529.056080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.056080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.056080 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -144.920 Base-Backbone interact. energy: -0.041 local terms energy: -149.819714 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -521.901061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.901061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.901061 (E_RNA) where: Base-Base interactions energy: -385.716 where: short stacking energy: -144.027 Base-Backbone interact. energy: -0.449 local terms energy: -136.819246 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -516.872927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.872927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.872927 (E_RNA) where: Base-Base interactions energy: -377.080 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.001 local terms energy: -140.928874 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -512.604147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.604147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.604147 (E_RNA) where: Base-Base interactions energy: -378.779 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.215 local terms energy: -133.609688 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -486.192260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.192260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.192260 (E_RNA) where: Base-Base interactions energy: -360.688 where: short stacking energy: -142.532 Base-Backbone interact. energy: -0.007 local terms energy: -125.585884 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -479.586941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.586941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.586941 (E_RNA) where: Base-Base interactions energy: -348.456 where: short stacking energy: -132.565 Base-Backbone interact. energy: -0.065 local terms energy: -131.065760 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -480.001109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.001109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.001109 (E_RNA) where: Base-Base interactions energy: -345.892 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.252 local terms energy: -133.857032 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -233.849543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.849543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.849543 (E_RNA) where: Base-Base interactions energy: -137.363 where: short stacking energy: -68.158 Base-Backbone interact. energy: 3.481 local terms energy: -99.968050 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -537.575619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.575619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.575619 (E_RNA) where: Base-Base interactions energy: -389.587 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.576 local terms energy: -147.629951 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -527.189474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.189474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.189474 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.001 local terms energy: -134.215523 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -540.385180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.385180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.385180 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -147.814 Base-Backbone interact. energy: -0.000 local terms energy: -151.030738 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -44.974 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: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -529.270063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.270063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.270063 (E_RNA) where: Base-Base interactions energy: -386.397 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.042 local terms energy: -142.831056 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -513.745127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.745127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.745127 (E_RNA) where: Base-Base interactions energy: -377.732 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.002 local terms energy: -136.010885 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -44.057 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -500.325715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.325715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.325715 (E_RNA) where: Base-Base interactions energy: -368.450 where: short stacking energy: -137.478 Base-Backbone interact. energy: -0.008 local terms energy: -131.867962 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -486.562372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.562372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.562372 (E_RNA) where: Base-Base interactions energy: -360.751 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.216 local terms energy: -125.595410 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -490.463562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.463562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.463562 (E_RNA) where: Base-Base interactions energy: -360.935 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.050 local terms energy: -129.479338 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -41.431 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: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -468.546570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.546570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.546570 (E_RNA) where: Base-Base interactions energy: -345.093 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.015 local terms energy: -123.438075 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -39.956 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -292.587561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.587561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.587561 (E_RNA) where: Base-Base interactions energy: -196.854 where: short stacking energy: -81.891 Base-Backbone interact. energy: -0.900 local terms energy: -94.832896 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -543.774699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.774699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.774699 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.002 local terms energy: -152.738730 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -532.789517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.789517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.789517 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.042 local terms energy: -147.458004 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -521.465978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.465978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.465978 (E_RNA) where: Base-Base interactions energy: -392.013 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.001 local terms energy: -129.451836 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -40.190 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -525.390180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.390180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.390180 (E_RNA) where: Base-Base interactions energy: -384.360 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.002 local terms energy: -141.155019 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -523.061030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.061030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.061030 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.041 local terms energy: -145.526711 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -495.179854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.179854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.179854 (E_RNA) where: Base-Base interactions energy: -365.833 where: short stacking energy: -134.711 Base-Backbone interact. energy: -0.019 local terms energy: -129.881317 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -514.591895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.591895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.591895 (E_RNA) where: Base-Base interactions energy: -372.959 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.002 local terms energy: -141.630932 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -474.354734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.354734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.354734 (E_RNA) where: Base-Base interactions energy: -341.730 where: short stacking energy: -123.740 Base-Backbone interact. energy: -0.001 local terms energy: -132.624284 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -471.939186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.939186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.939186 (E_RNA) where: Base-Base interactions energy: -352.299 where: short stacking energy: -129.285 Base-Backbone interact. energy: -0.016 local terms energy: -119.623834 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -311.714210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.714210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.714210 (E_RNA) where: Base-Base interactions energy: -199.257 where: short stacking energy: -91.459 Base-Backbone interact. energy: 3.202 local terms energy: -115.658852 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -540.872075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.872075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.872075 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.075 local terms energy: -152.274849 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -45.095 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -536.499342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.499342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.499342 (E_RNA) where: Base-Base interactions energy: -382.850 where: short stacking energy: -148.831 Base-Backbone interact. energy: -0.008 local terms energy: -153.641634 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -526.221854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.221854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.221854 (E_RNA) where: Base-Base interactions energy: -381.182 where: short stacking energy: -138.540 Base-Backbone interact. energy: -0.041 local terms energy: -144.998460 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -43.543 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -518.896345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.896345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.896345 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -142.553 Base-Backbone interact. energy: -0.000 local terms energy: -139.950917 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -521.599233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.599233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.599233 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.000 local terms energy: -136.486676 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -506.415268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.415268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.415268 (E_RNA) where: Base-Base interactions energy: -369.123 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.041 local terms energy: -137.250472 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -42.480 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: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -498.352537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.352537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.352537 (E_RNA) where: Base-Base interactions energy: -361.861 where: short stacking energy: -141.227 Base-Backbone interact. energy: -0.989 local terms energy: -136.691373 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -495.391356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.391356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.391356 (E_RNA) where: Base-Base interactions energy: -369.132 where: short stacking energy: -144.229 Base-Backbone interact. energy: -0.004 local terms energy: -126.255609 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -479.472898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.472898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.472898 (E_RNA) where: Base-Base interactions energy: -348.650 where: short stacking energy: -130.450 Base-Backbone interact. energy: -0.001 local terms energy: -130.822164 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -307.745505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.745505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.745505 (E_RNA) where: Base-Base interactions energy: -208.788 where: short stacking energy: -77.908 Base-Backbone interact. energy: -0.093 local terms energy: -98.863580 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -23.875 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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -537.540121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.540121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.540121 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.001 local terms energy: -154.425485 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -536.185984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.185984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.185984 (E_RNA) where: Base-Base interactions energy: -396.163 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.003 local terms energy: -140.019914 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -532.987105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.987105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.987105 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -145.370 Base-Backbone interact. energy: -0.289 local terms energy: -146.465433 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -525.720162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.720162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.720162 (E_RNA) where: Base-Base interactions energy: -379.771 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.001 local terms energy: -145.948091 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -512.459256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.459256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.459256 (E_RNA) where: Base-Base interactions energy: -375.844 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.216 local terms energy: -136.399129 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -515.980607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.980607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.980607 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.122 local terms energy: -132.629242 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -41.575 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: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -498.982310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.982310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.982310 (E_RNA) where: Base-Base interactions energy: -361.689 where: short stacking energy: -132.949 Base-Backbone interact. energy: -0.001 local terms energy: -137.292005 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -21.611 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: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -491.767087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.767087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.767087 (E_RNA) where: Base-Base interactions energy: -357.965 where: short stacking energy: -133.801 Base-Backbone interact. energy: -0.012 local terms energy: -134.033706 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -472.885966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.885966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.885966 (E_RNA) where: Base-Base interactions energy: -359.350 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.008 local terms energy: -113.528800 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -265.687981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.687981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.687981 (E_RNA) where: Base-Base interactions energy: -169.801 where: short stacking energy: -78.970 Base-Backbone interact. energy: -0.705 local terms energy: -95.181876 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -539.302500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.302500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.302500 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.156 local terms energy: -158.720487 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -536.765369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.765369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.765369 (E_RNA) where: Base-Base interactions energy: -393.031 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.004 local terms energy: -143.730725 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -45.837 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -530.780332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.780332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.780332 (E_RNA) where: Base-Base interactions energy: -381.730 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.574 local terms energy: -148.475681 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -528.986468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.986468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.986468 (E_RNA) where: Base-Base interactions energy: -380.728 where: short stacking energy: -147.878 Base-Backbone interact. energy: -0.284 local terms energy: -147.974869 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -503.508312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.508312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.508312 (E_RNA) where: Base-Base interactions energy: -372.771 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.042 local terms energy: -131.994099 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -518.518868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.518868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.518868 (E_RNA) where: Base-Base interactions energy: -376.081 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.042 local terms energy: -142.396273 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -488.319950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.319950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.319950 (E_RNA) where: Base-Base interactions energy: -352.700 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.316 local terms energy: -135.304422 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -492.759100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.759100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.759100 (E_RNA) where: Base-Base interactions energy: -372.576 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.012 local terms energy: -120.171514 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -41.873 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -462.200702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.200702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.200702 (E_RNA) where: Base-Base interactions energy: -344.971 where: short stacking energy: -127.666 Base-Backbone interact. energy: 0.373 local terms energy: -117.602709 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -232.677715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.677715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.677715 (E_RNA) where: Base-Base interactions energy: -130.629 where: short stacking energy: -57.820 Base-Backbone interact. energy: -1.439 local terms energy: -100.609701 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -545.430446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.430446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.430446 (E_RNA) where: Base-Base interactions energy: -392.719 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.241 local terms energy: -152.470709 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -45.633 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: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -535.829165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.829165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829165 (E_RNA) where: Base-Base interactions energy: -385.642 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.003 local terms energy: -150.184709 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -535.324497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.324497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.324497 (E_RNA) where: Base-Base interactions energy: -389.853 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.000 local terms energy: -145.470784 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -519.128943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.128943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.128943 (E_RNA) where: Base-Base interactions energy: -389.411 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.000 local terms energy: -129.717580 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -41.224 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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -518.585731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.585731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.585731 (E_RNA) where: Base-Base interactions energy: -376.676 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.015 local terms energy: -141.895472 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -502.541516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.541516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.541516 (E_RNA) where: Base-Base interactions energy: -378.909 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.001 local terms energy: -123.631497 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -498.901850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.901850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.901850 (E_RNA) where: Base-Base interactions energy: -374.700 where: short stacking energy: -136.066 Base-Backbone interact. energy: -0.058 local terms energy: -124.539324 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -484.774470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.774470 (E_RNA) where: Base-Base interactions energy: -361.774 where: short stacking energy: -134.012 Base-Backbone interact. energy: -0.001 local terms energy: -122.999891 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -480.504131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.504131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.504131 (E_RNA) where: Base-Base interactions energy: -357.390 where: short stacking energy: -135.708 Base-Backbone interact. energy: -0.025 local terms energy: -123.263312 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -246.043723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.043723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.043723 (E_RNA) where: Base-Base interactions energy: -140.939 where: short stacking energy: -68.575 Base-Backbone interact. energy: -0.780 local terms energy: -104.325280 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -539.579524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.579524 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.487 local terms energy: -150.317778 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -537.791757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.791757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.791757 (E_RNA) where: Base-Base interactions energy: -383.072 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.039 local terms energy: -154.681172 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -523.526842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.526842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.526842 (E_RNA) where: Base-Base interactions energy: -367.094 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.001 local terms energy: -156.431571 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -523.306025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.306025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.306025 (E_RNA) where: Base-Base interactions energy: -383.003 where: short stacking energy: -143.166 Base-Backbone interact. energy: -0.001 local terms energy: -140.301517 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -513.659601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.659601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.659601 (E_RNA) where: Base-Base interactions energy: -379.766 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.000 local terms energy: -133.893448 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -501.015281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.015281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.015281 (E_RNA) where: Base-Base interactions energy: -365.745 where: short stacking energy: -145.168 Base-Backbone interact. energy: -0.157 local terms energy: -135.113799 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -42.685 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -499.804464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.804464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.804464 (E_RNA) where: Base-Base interactions energy: -366.379 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.002 local terms energy: -134.255094 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -491.145255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.145255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.145255 (E_RNA) where: Base-Base interactions energy: -360.607 where: short stacking energy: -137.026 Base-Backbone interact. energy: -0.014 local terms energy: -130.935213 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -455.887488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.887488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.887488 (E_RNA) where: Base-Base interactions energy: -333.846 where: short stacking energy: -129.362 Base-Backbone interact. energy: -0.006 local terms energy: -122.035420 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -36.708 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: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -215.764501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.764501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.764501 (E_RNA) where: Base-Base interactions energy: -120.961 where: short stacking energy: -55.082 Base-Backbone interact. energy: -1.537 local terms energy: -93.266656 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -7.340 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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -538.519776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.519776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.519776 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.001 local terms energy: -145.432661 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -526.314527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.314527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.314527 (E_RNA) where: Base-Base interactions energy: -383.977 where: short stacking energy: -145.936 Base-Backbone interact. energy: -0.175 local terms energy: -142.162239 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -527.312749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.312749 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.001 local terms energy: -135.513211 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -525.050982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.050982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.050982 (E_RNA) where: Base-Base interactions energy: -381.572 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.280 local terms energy: -143.199098 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -44.896 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: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -513.572911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.572911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.572911 (E_RNA) where: Base-Base interactions energy: -378.578 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.028 local terms energy: -134.967281 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -44.105 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -490.705098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.705098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.705098 (E_RNA) where: Base-Base interactions energy: -354.062 where: short stacking energy: -136.829 Base-Backbone interact. energy: -0.414 local terms energy: -136.229511 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -506.684543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.684543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.684543 (E_RNA) where: Base-Base interactions energy: -359.019 where: short stacking energy: -138.985 Base-Backbone interact. energy: 0.168 local terms energy: -147.833255 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.495 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -470.698794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.698794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.698794 (E_RNA) where: Base-Base interactions energy: -361.299 where: short stacking energy: -136.380 Base-Backbone interact. energy: -0.015 local terms energy: -111.108913 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -491.541319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.541319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.541319 (E_RNA) where: Base-Base interactions energy: -367.003 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.001 local terms energy: -124.536851 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -214.186908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.186908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.186908 (E_RNA) where: Base-Base interactions energy: -131.186 where: short stacking energy: -61.658 Base-Backbone interact. energy: -0.293 local terms energy: -83.532227 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -544.829218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.829218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.829218 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.239 local terms energy: -151.983462 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -529.858430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.858430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.858430 (E_RNA) where: Base-Base interactions energy: -381.733 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.001 local terms energy: -148.123783 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -522.121287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.121287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.121287 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -146.444 Base-Backbone interact. energy: -0.003 local terms energy: -146.416313 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -523.487471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.487471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.487471 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.001 local terms energy: -138.721502 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -515.396725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.396725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.396725 (E_RNA) where: Base-Base interactions energy: -376.925 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.617 local terms energy: -137.854738 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -44.274 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -509.100281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.100281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.100281 (E_RNA) where: Base-Base interactions energy: -362.101 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.042 local terms energy: -146.957464 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -486.989644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.989644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.989644 (E_RNA) where: Base-Base interactions energy: -354.537 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.001 local terms energy: -132.451329 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -493.989243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.989243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.989243 (E_RNA) where: Base-Base interactions energy: -363.469 where: short stacking energy: -141.298 Base-Backbone interact. energy: -0.025 local terms energy: -131.233879 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -477.415572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.415572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.415572 (E_RNA) where: Base-Base interactions energy: -352.047 where: short stacking energy: -131.376 Base-Backbone interact. energy: -0.045 local terms energy: -127.957971 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -198.062949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.062949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.062949 (E_RNA) where: Base-Base interactions energy: -121.735 where: short stacking energy: -63.210 Base-Backbone interact. energy: -0.932 local terms energy: -75.396027 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -8.133 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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -541.577443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.577443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.577443 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.156 local terms energy: -149.798563 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -526.203663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.203663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.203663 (E_RNA) where: Base-Base interactions energy: -394.127 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.002 local terms energy: -132.075065 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -43.740 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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -522.054277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.054277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.054277 (E_RNA) where: Base-Base interactions energy: -389.175 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.005 local terms energy: -133.456986 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -520.347147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.347147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.347147 (E_RNA) where: Base-Base interactions energy: -381.635 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.006 local terms energy: -138.706414 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -523.930384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.930384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.930384 (E_RNA) where: Base-Base interactions energy: -386.309 where: short stacking energy: -144.193 Base-Backbone interact. energy: -0.157 local terms energy: -138.907361 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -502.971845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.971845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.971845 (E_RNA) where: Base-Base interactions energy: -376.062 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.009 local terms energy: -126.900854 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -510.937855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.937855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.937855 (E_RNA) where: Base-Base interactions energy: -368.568 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.001 local terms energy: -142.368846 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -482.329706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.329706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.329706 (E_RNA) where: Base-Base interactions energy: -354.502 where: short stacking energy: -133.949 Base-Backbone interact. energy: -0.021 local terms energy: -127.807312 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -471.940591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.940591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.940591 (E_RNA) where: Base-Base interactions energy: -325.475 where: short stacking energy: -125.195 Base-Backbone interact. energy: -0.116 local terms energy: -146.349902 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -38.573 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: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -242.877732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.877732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.877732 (E_RNA) where: Base-Base interactions energy: -150.042 where: short stacking energy: -58.957 Base-Backbone interact. energy: -1.273 local terms energy: -91.760169 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -538.986821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.986821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.986821 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -148.921 Base-Backbone interact. energy: -0.003 local terms energy: -146.454048 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -540.098439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.098439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.098439 (E_RNA) where: Base-Base interactions energy: -390.313 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.001 local terms energy: -149.784677 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -526.145086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.145086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.145086 (E_RNA) where: Base-Base interactions energy: -389.927 where: short stacking energy: -148.705 Base-Backbone interact. energy: -0.001 local terms energy: -136.457519 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -516.262623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.262623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.262623 (E_RNA) where: Base-Base interactions energy: -377.519 where: short stacking energy: -148.116 Base-Backbone interact. energy: -0.001 local terms energy: -141.479537 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -527.837709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.837709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.837709 (E_RNA) where: Base-Base interactions energy: -382.245 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.001 local terms energy: -145.618645 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -511.801558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.801558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.801558 (E_RNA) where: Base-Base interactions energy: -369.364 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.575 local terms energy: -141.862457 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -491.685529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.685529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.685529 (E_RNA) where: Base-Base interactions energy: -357.118 where: short stacking energy: -131.163 Base-Backbone interact. energy: -0.003 local terms energy: -134.564672 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -482.170394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.170394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.170394 (E_RNA) where: Base-Base interactions energy: -357.814 where: short stacking energy: -134.643 Base-Backbone interact. energy: -0.001 local terms energy: -124.355191 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -470.504166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.504166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.504166 (E_RNA) where: Base-Base interactions energy: -348.403 where: short stacking energy: -129.824 Base-Backbone interact. energy: -0.011 local terms energy: -126.062209 where: bonds (distance) C4'-P energy: -10.294 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -235.293830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.293830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.293830 (E_RNA) where: Base-Base interactions energy: -150.475 where: short stacking energy: -58.567 Base-Backbone interact. energy: -1.804 local terms energy: -83.731928 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -540.462386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.462386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.462386 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.001 local terms energy: -150.857243 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -533.528601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.528601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.528601 (E_RNA) where: Base-Base interactions energy: -385.040 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.014 local terms energy: -150.552139 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -519.608555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.608555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.608555 (E_RNA) where: Base-Base interactions energy: -378.982 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.001 local terms energy: -140.625507 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -520.390856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.390856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.390856 (E_RNA) where: Base-Base interactions energy: -379.304 where: short stacking energy: -144.891 Base-Backbone interact. energy: -0.682 local terms energy: -140.405052 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -44.979 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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -511.016471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.016471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.016471 (E_RNA) where: Base-Base interactions energy: -371.241 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.001 local terms energy: -139.774158 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -508.930325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.930325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.930325 (E_RNA) where: Base-Base interactions energy: -367.398 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.001 local terms energy: -141.704870 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -509.688442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.688442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.688442 (E_RNA) where: Base-Base interactions energy: -368.436 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.002 local terms energy: -141.772756 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -473.075110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.075110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.075110 (E_RNA) where: Base-Base interactions energy: -337.992 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.001 local terms energy: -135.082774 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -466.611801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.611801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.611801 (E_RNA) where: Base-Base interactions energy: -328.255 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.006 local terms energy: -139.513327 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -266.306155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.306155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.306155 (E_RNA) where: Base-Base interactions energy: -169.374 where: short stacking energy: -66.551 Base-Backbone interact. energy: -1.052 local terms energy: -95.880230 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -541.174652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.174652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.174652 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.000 local terms energy: -148.821299 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -534.281737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.281737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.281737 (E_RNA) where: Base-Base interactions energy: -386.845 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.004 local terms energy: -147.432522 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -516.093174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.093174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.093174 (E_RNA) where: Base-Base interactions energy: -382.779 where: short stacking energy: -142.311 Base-Backbone interact. energy: -0.004 local terms energy: -133.310143 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -42.193 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -517.139496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.139496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.139496 (E_RNA) where: Base-Base interactions energy: -377.403 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.122 local terms energy: -139.613792 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -522.413448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.413448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.413448 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.163 local terms energy: -139.503876 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -44.316 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: 181 Temperature: 1.150000 Total energy: -499.219668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.219668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.219668 (E_RNA) where: Base-Base interactions energy: -359.831 where: short stacking energy: -140.326 Base-Backbone interact. energy: -0.166 local terms energy: -139.222952 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -514.016616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.016616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.016616 (E_RNA) where: Base-Base interactions energy: -376.619 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.043 local terms energy: -137.355365 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -467.189573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.189573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.189573 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.003 local terms energy: -103.261882 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -3.399 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -473.092662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.092662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.092662 (E_RNA) where: Base-Base interactions energy: -346.754 where: short stacking energy: -131.323 Base-Backbone interact. energy: -0.044 local terms energy: -126.294152 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -256.012042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.012042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.012042 (E_RNA) where: Base-Base interactions energy: -159.773 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.121 local terms energy: -96.117212 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -15.643 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -538.461790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.461790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.461790 (E_RNA) where: Base-Base interactions energy: -380.028 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.001 local terms energy: -158.946670 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -532.881579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.881579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.881579 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -144.270 Base-Backbone interact. energy: -0.000 local terms energy: -147.500054 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -529.908340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.908340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.908340 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.001 local terms energy: -140.098193 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -507.862224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.862224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.862224 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.002 local terms energy: -133.207051 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -506.386774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.386774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.386774 (E_RNA) where: Base-Base interactions energy: -369.971 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.006 local terms energy: -136.409323 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -505.424195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.424195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.424195 (E_RNA) where: Base-Base interactions energy: -367.816 where: short stacking energy: -143.816 Base-Backbone interact. energy: -0.019 local terms energy: -138.066496 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -503.799278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.799278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.799278 (E_RNA) where: Base-Base interactions energy: -367.065 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.059 local terms energy: -136.674681 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -476.306320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.306320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.306320 (E_RNA) where: Base-Base interactions energy: -362.793 where: short stacking energy: -135.978 Base-Backbone interact. energy: -0.003 local terms energy: -113.510790 where: bonds (distance) C4'-P energy: -8.294 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -476.702529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.702529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.702529 (E_RNA) where: Base-Base interactions energy: -348.322 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.001 local terms energy: -128.379190 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -212.347426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.347426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.347426 (E_RNA) where: Base-Base interactions energy: -126.711 where: short stacking energy: -58.087 Base-Backbone interact. energy: 0.132 local terms energy: -86.768988 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -11.766 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: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -534.775606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.775606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.775606 (E_RNA) where: Base-Base interactions energy: -385.883 where: short stacking energy: -149.334 Base-Backbone interact. energy: -0.001 local terms energy: -149.014082 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -526.984782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.984782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.984782 (E_RNA) where: Base-Base interactions energy: -395.364 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.001 local terms energy: -132.423144 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -530.908868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.908868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.908868 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.003 local terms energy: -150.064189 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -528.259260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.259260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.259260 (E_RNA) where: Base-Base interactions energy: -382.433 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.041 local terms energy: -145.785211 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -514.602972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.602972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.602972 (E_RNA) where: Base-Base interactions energy: -377.714 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.001 local terms energy: -136.888389 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -502.457208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.457208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.457208 (E_RNA) where: Base-Base interactions energy: -369.417 where: short stacking energy: -139.933 Base-Backbone interact. energy: -0.082 local terms energy: -136.167698 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -486.303769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.303769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.303769 (E_RNA) where: Base-Base interactions energy: -362.222 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.012 local terms energy: -124.237505 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -450.810397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.810397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.810397 (E_RNA) where: Base-Base interactions energy: -324.204 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.157 local terms energy: -126.449555 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -35.090 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: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -397.518180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.518180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.518180 (E_RNA) where: Base-Base interactions energy: -290.512 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.110 local terms energy: -106.950832 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -163.550815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.550815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.550815 (E_RNA) where: Base-Base interactions energy: -82.512 where: short stacking energy: -35.451 Base-Backbone interact. energy: -0.584 local terms energy: -80.454721 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -10.527 flat angles P-C4'-P energy: -15.064 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -539.914767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.914767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.914767 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.005 local terms energy: -146.028270 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -528.158828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.158828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.158828 (E_RNA) where: Base-Base interactions energy: -384.430 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.002 local terms energy: -144.196518 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -537.414148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.414148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.414148 (E_RNA) where: Base-Base interactions energy: -388.948 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.000 local terms energy: -148.466223 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -516.868039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.868039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.868039 (E_RNA) where: Base-Base interactions energy: -384.063 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.001 local terms energy: -132.804649 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -42.849 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: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -517.692307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.692307 (E_RNA) where: Base-Base interactions energy: -379.980 where: short stacking energy: -146.989 Base-Backbone interact. energy: -0.001 local terms energy: -138.397870 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -501.749587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.749587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.749587 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -136.890 Base-Backbone interact. energy: -0.586 local terms energy: -138.941459 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -463.573860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.573860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.573860 (E_RNA) where: Base-Base interactions energy: -338.447 where: short stacking energy: -128.914 Base-Backbone interact. energy: -0.173 local terms energy: -124.953055 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -492.111127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.111127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.111127 (E_RNA) where: Base-Base interactions energy: -366.840 where: short stacking energy: -137.282 Base-Backbone interact. energy: -0.021 local terms energy: -125.250710 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -422.280306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.280306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.280306 (E_RNA) where: Base-Base interactions energy: -303.452 where: short stacking energy: -115.397 Base-Backbone interact. energy: 2.188 local terms energy: -121.015589 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -177.092170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.092170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.092170 (E_RNA) where: Base-Base interactions energy: -98.956 where: short stacking energy: -38.457 Base-Backbone interact. energy: -0.343 local terms energy: -77.793461 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: 0.456 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: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -541.282808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.282808 (E_RNA) where: Base-Base interactions energy: -393.639 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.253 local terms energy: -147.390771 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -541.187048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.187048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.187048 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.173 local terms energy: -146.401151 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -45.090 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -523.500434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.500434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.500434 (E_RNA) where: Base-Base interactions energy: -389.458 where: short stacking energy: -148.063 Base-Backbone interact. energy: -0.239 local terms energy: -133.803708 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -522.160767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.160767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.160767 (E_RNA) where: Base-Base interactions energy: -375.065 where: short stacking energy: -145.211 Base-Backbone interact. energy: -0.042 local terms energy: -147.239856 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -510.303855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.303855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.303855 (E_RNA) where: Base-Base interactions energy: -378.558 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.042 local terms energy: -131.704289 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -512.792179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.792179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.792179 (E_RNA) where: Base-Base interactions energy: -372.276 where: short stacking energy: -141.223 Base-Backbone interact. energy: -0.123 local terms energy: -141.031056 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -481.377087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.377087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.377087 (E_RNA) where: Base-Base interactions energy: -349.902 where: short stacking energy: -136.336 Base-Backbone interact. energy: -0.074 local terms energy: -131.400681 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -414.743524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.743524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.743524 (E_RNA) where: Base-Base interactions energy: -288.687 where: short stacking energy: -114.652 Base-Backbone interact. energy: -0.317 local terms energy: -126.081899 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -477.020622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.020622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.020622 (E_RNA) where: Base-Base interactions energy: -352.401 where: short stacking energy: -134.950 Base-Backbone interact. energy: -0.013 local terms energy: -125.647228 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -211.912527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.912527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.912527 (E_RNA) where: Base-Base interactions energy: -132.427 where: short stacking energy: -56.800 Base-Backbone interact. energy: 0.227 local terms energy: -79.712710 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -539.677196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.677196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.677196 (E_RNA) where: Base-Base interactions energy: -392.847 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.001 local terms energy: -146.829012 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -538.081748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.081748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.081748 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.290 local terms energy: -146.868398 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -527.657054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.657054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.657054 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.003 local terms energy: -143.658981 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -522.570639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.570639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.570639 (E_RNA) where: Base-Base interactions energy: -387.631 where: short stacking energy: -153.381 Base-Backbone interact. energy: -0.035 local terms energy: -135.563970 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -507.461029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.461029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.461029 (E_RNA) where: Base-Base interactions energy: -377.046 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.002 local terms energy: -130.412317 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -501.046091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.046091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.046091 (E_RNA) where: Base-Base interactions energy: -376.599 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.002 local terms energy: -124.444785 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -425.971269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.971269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.971269 (E_RNA) where: Base-Base interactions energy: -304.391 where: short stacking energy: -115.979 Base-Backbone interact. energy: -0.139 local terms energy: -121.491182 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -483.168820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.168820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.168820 (E_RNA) where: Base-Base interactions energy: -347.599 where: short stacking energy: -132.129 Base-Backbone interact. energy: -0.015 local terms energy: -135.555719 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -478.456006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.456006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.456006 (E_RNA) where: Base-Base interactions energy: -352.999 where: short stacking energy: -134.078 Base-Backbone interact. energy: -0.005 local terms energy: -125.452459 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -231.670244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.670244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.670244 (E_RNA) where: Base-Base interactions energy: -145.814 where: short stacking energy: -59.124 Base-Backbone interact. energy: -0.417 local terms energy: -85.438665 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -12.380 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: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -537.239208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.239208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.239208 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.005 local terms energy: -146.528039 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -535.870135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.870135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.870135 (E_RNA) where: Base-Base interactions energy: -389.321 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.001 local terms energy: -146.548309 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -523.311264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.311264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.311264 (E_RNA) where: Base-Base interactions energy: -384.345 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.001 local terms energy: -138.964653 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -43.190 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -522.845430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.845430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.845430 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.003 local terms energy: -137.529248 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -42.756 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: 187 Temperature: 1.100000 Total energy: -521.394158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.394158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394158 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.281 local terms energy: -143.029727 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -518.225813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.225813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.225813 (E_RNA) where: Base-Base interactions energy: -376.099 where: short stacking energy: -145.113 Base-Backbone interact. energy: -0.001 local terms energy: -142.125635 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -418.290671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.290671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.290671 (E_RNA) where: Base-Base interactions energy: -295.405 where: short stacking energy: -114.456 Base-Backbone interact. energy: -0.284 local terms energy: -122.601543 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -477.227176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.227176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.227176 (E_RNA) where: Base-Base interactions energy: -345.575 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.001 local terms energy: -131.651656 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -471.872585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.872585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.872585 (E_RNA) where: Base-Base interactions energy: -346.059 where: short stacking energy: -134.466 Base-Backbone interact. energy: -0.035 local terms energy: -125.779425 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -183.865274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.865274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.865274 (E_RNA) where: Base-Base interactions energy: -99.627 where: short stacking energy: -47.689 Base-Backbone interact. energy: -0.850 local terms energy: -83.532858 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -12.393 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: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -535.808741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.808741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.808741 (E_RNA) where: Base-Base interactions energy: -381.761 where: short stacking energy: -145.170 Base-Backbone interact. energy: -0.002 local terms energy: -154.045998 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -530.138531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.138531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.138531 (E_RNA) where: Base-Base interactions energy: -391.999 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.000 local terms energy: -138.139392 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -43.159 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -534.660162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.660162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.660162 (E_RNA) where: Base-Base interactions energy: -384.579 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.452 local terms energy: -150.170100 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -522.200530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.200530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.200530 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.212 local terms energy: -142.476637 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -44.563 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -525.497640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.497640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.497640 (E_RNA) where: Base-Base interactions energy: -378.932 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.002 local terms energy: -146.785993 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -502.252205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.252205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.252205 (E_RNA) where: Base-Base interactions energy: -367.047 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.001 local terms energy: -135.204608 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -478.830967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.830967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.830967 (E_RNA) where: Base-Base interactions energy: -353.236 where: short stacking energy: -136.121 Base-Backbone interact. energy: -1.240 local terms energy: -124.355072 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -40.371 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -381.391582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.391582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.391582 (E_RNA) where: Base-Base interactions energy: -274.000 where: short stacking energy: -103.630 Base-Backbone interact. energy: -0.283 local terms energy: -107.312286 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -486.322183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.322183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.322183 (E_RNA) where: Base-Base interactions energy: -353.673 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.013 local terms energy: -132.636450 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -200.780101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.780101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.780101 (E_RNA) where: Base-Base interactions energy: -116.310 where: short stacking energy: -52.868 Base-Backbone interact. energy: -0.072 local terms energy: -84.398863 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -538.080870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.080870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080870 (E_RNA) where: Base-Base interactions energy: -388.985 where: short stacking energy: -148.723 Base-Backbone interact. energy: -0.001 local terms energy: -149.095201 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -540.096858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.096858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.096858 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.001 local terms energy: -139.302365 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -533.709051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.709051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.709051 (E_RNA) where: Base-Base interactions energy: -386.210 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.043 local terms energy: -147.456269 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -516.353039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.353039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.353039 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -148.070 Base-Backbone interact. energy: -0.001 local terms energy: -138.456379 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -514.539135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.539135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.539135 (E_RNA) where: Base-Base interactions energy: -378.388 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.470 local terms energy: -135.681535 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -488.017135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.017135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.017135 (E_RNA) where: Base-Base interactions energy: -356.580 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.039 local terms energy: -131.398034 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -41.346 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -480.853411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.853411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.853411 (E_RNA) where: Base-Base interactions energy: -357.539 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.089 local terms energy: -123.224932 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -485.682318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.682318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.682318 (E_RNA) where: Base-Base interactions energy: -349.736 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.001 local terms energy: -135.945476 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -484.010802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.010802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010802 (E_RNA) where: Base-Base interactions energy: -353.059 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.395 local terms energy: -130.556824 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -40.589 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: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -208.857942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.857942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.857942 (E_RNA) where: Base-Base interactions energy: -119.536 where: short stacking energy: -58.299 Base-Backbone interact. energy: 0.820 local terms energy: -90.141507 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -531.937503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.937503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937503 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.003 local terms energy: -136.412677 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -46.297 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: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -538.196153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.196153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.196153 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.000 local terms energy: -143.908817 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -527.863668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.863668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.863668 (E_RNA) where: Base-Base interactions energy: -379.680 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.576 local terms energy: -147.607480 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -43.773 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: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -517.587941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.587941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.587941 (E_RNA) where: Base-Base interactions energy: -375.985 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.003 local terms energy: -141.600263 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -514.941271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.941271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.941271 (E_RNA) where: Base-Base interactions energy: -377.478 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.071 local terms energy: -137.392694 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -506.004665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.004665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.004665 (E_RNA) where: Base-Base interactions energy: -367.128 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.373 local terms energy: -138.503902 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -501.035602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.035602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.035602 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -142.679 Base-Backbone interact. energy: 0.314 local terms energy: -124.685785 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -44.870 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: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -490.926269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.926269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.926269 (E_RNA) where: Base-Base interactions energy: -356.938 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.282 local terms energy: -133.706941 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -491.197615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.197615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.197615 (E_RNA) where: Base-Base interactions energy: -355.696 where: short stacking energy: -141.269 Base-Backbone interact. energy: -0.005 local terms energy: -135.699920 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -186.710792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.710792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.710792 (E_RNA) where: Base-Base interactions energy: -101.123 where: short stacking energy: -48.647 Base-Backbone interact. energy: 1.458 local terms energy: -87.045975 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -541.012846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.012846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.012846 (E_RNA) where: Base-Base interactions energy: -384.782 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.000 local terms energy: -156.230543 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -45.687 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -536.031263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.031263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.031263 (E_RNA) where: Base-Base interactions energy: -387.684 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.029 local terms energy: -148.318039 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -45.333 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -521.344266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.344266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.344266 (E_RNA) where: Base-Base interactions energy: -386.563 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.001 local terms energy: -134.780581 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -525.051690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.051690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.051690 (E_RNA) where: Base-Base interactions energy: -393.946 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.013 local terms energy: -131.092187 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -517.760801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.760801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.760801 (E_RNA) where: Base-Base interactions energy: -377.502 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.002 local terms energy: -140.256047 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -505.560458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.560458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.560458 (E_RNA) where: Base-Base interactions energy: -376.377 where: short stacking energy: -149.327 Base-Backbone interact. energy: -0.005 local terms energy: -129.177515 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -492.813500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.813500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.813500 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -142.838 Base-Backbone interact. energy: -0.001 local terms energy: -131.482858 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -474.604017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.604017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.604017 (E_RNA) where: Base-Base interactions energy: -354.664 where: short stacking energy: -128.325 Base-Backbone interact. energy: -0.060 local terms energy: -119.879733 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -472.425642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.425642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.425642 (E_RNA) where: Base-Base interactions energy: -347.345 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.041 local terms energy: -126.160294 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -197.691917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.691917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.691917 (E_RNA) where: Base-Base interactions energy: -118.648 where: short stacking energy: -67.608 Base-Backbone interact. energy: 0.457 local terms energy: -79.500210 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -542.357311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.357311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.357311 (E_RNA) where: Base-Base interactions energy: -387.105 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.122 local terms energy: -155.130117 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -534.730299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.730299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.730299 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.005 local terms energy: -147.796634 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -45.960 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -520.859527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.859527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.859527 (E_RNA) where: Base-Base interactions energy: -382.724 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.006 local terms energy: -138.247485 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -516.058336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.058336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.058336 (E_RNA) where: Base-Base interactions energy: -374.375 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.579 local terms energy: -141.157317 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -514.020491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.020491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.020491 (E_RNA) where: Base-Base interactions energy: -373.379 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.001 local terms energy: -140.729003 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -507.473241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.473241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.473241 (E_RNA) where: Base-Base interactions energy: -363.647 where: short stacking energy: -138.397 Base-Backbone interact. energy: -0.003 local terms energy: -143.823212 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -43.625 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -496.167897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.167897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.167897 (E_RNA) where: Base-Base interactions energy: -364.091 where: short stacking energy: -141.023 Base-Backbone interact. energy: -0.596 local terms energy: -133.425996 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -495.375304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.375304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.375304 (E_RNA) where: Base-Base interactions energy: -360.374 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.003 local terms energy: -134.998496 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -444.514015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.514015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.514015 (E_RNA) where: Base-Base interactions energy: -320.895 where: short stacking energy: -117.814 Base-Backbone interact. energy: -0.115 local terms energy: -123.504566 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -114.824446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.824446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.824446 (E_RNA) where: Base-Base interactions energy: -45.240 where: short stacking energy: -29.309 Base-Backbone interact. energy: -1.345 local terms energy: -68.239154 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: 1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -538.615150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.615150 (E_RNA) where: Base-Base interactions energy: -385.530 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.020 local terms energy: -153.064669 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -46.536 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: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -532.433735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.433735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.433735 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.001 local terms energy: -140.837861 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -522.466284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.466284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.466284 (E_RNA) where: Base-Base interactions energy: -384.293 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.001 local terms energy: -138.173115 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -521.503029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.503029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.503029 (E_RNA) where: Base-Base interactions energy: -379.428 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.001 local terms energy: -142.903769 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -515.105122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.105122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.105122 (E_RNA) where: Base-Base interactions energy: -384.213 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.005 local terms energy: -130.887211 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -504.459321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.459321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.459321 (E_RNA) where: Base-Base interactions energy: -377.243 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.048 local terms energy: -127.186250 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -516.895384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.895384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.895384 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -147.542 Base-Backbone interact. energy: -0.000 local terms energy: -142.252374 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -456.858014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.858014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.858014 (E_RNA) where: Base-Base interactions energy: -330.732 where: short stacking energy: -120.926 Base-Backbone interact. energy: -0.444 local terms energy: -125.681250 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -461.218761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.218761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.218761 (E_RNA) where: Base-Base interactions energy: -338.341 where: short stacking energy: -121.045 Base-Backbone interact. energy: -0.014 local terms energy: -122.864336 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -111.423967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.423967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.423967 (E_RNA) where: Base-Base interactions energy: -49.474 where: short stacking energy: -43.061 Base-Backbone interact. energy: -0.293 local terms energy: -62.254204 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: 0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -539.518186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.518186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.518186 (E_RNA) where: Base-Base interactions energy: -388.494 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.043 local terms energy: -151.012482 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -537.173975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.173975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.173975 (E_RNA) where: Base-Base interactions energy: -390.184 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.003 local terms energy: -147.547458 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -529.549324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.549324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.549324 (E_RNA) where: Base-Base interactions energy: -381.860 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.041 local terms energy: -148.203888 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -526.811491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.811491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.811491 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.001 local terms energy: -148.018189 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -512.713918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.713918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.713918 (E_RNA) where: Base-Base interactions energy: -364.723 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.957 local terms energy: -147.034283 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -507.254705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.254705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.254705 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.002 local terms energy: -133.407379 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -496.552054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.552054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.552054 (E_RNA) where: Base-Base interactions energy: -358.484 where: short stacking energy: -131.913 Base-Backbone interact. energy: -0.009 local terms energy: -138.058792 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -483.127381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.127381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.127381 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -136.190 Base-Backbone interact. energy: -0.212 local terms energy: -124.145584 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -463.288312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.288312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.288312 (E_RNA) where: Base-Base interactions energy: -325.313 where: short stacking energy: -129.706 Base-Backbone interact. energy: -0.001 local terms energy: -137.974297 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -122.322786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.322786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.322786 (E_RNA) where: Base-Base interactions energy: -47.913 where: short stacking energy: -37.213 Base-Backbone interact. energy: -0.368 local terms energy: -74.041960 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: 1.165 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: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -540.888828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.888828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.888828 (E_RNA) where: Base-Base interactions energy: -389.530 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.001 local terms energy: -151.358600 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -534.964050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.964050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.964050 (E_RNA) where: Base-Base interactions energy: -385.132 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.001 local terms energy: -150.175039 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -521.823631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.823631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.823631 (E_RNA) where: Base-Base interactions energy: -376.509 where: short stacking energy: -144.101 Base-Backbone interact. energy: -0.000 local terms energy: -145.545847 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -520.143287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.143287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.143287 (E_RNA) where: Base-Base interactions energy: -375.437 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.006 local terms energy: -144.700101 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -45.845 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -516.582016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.582016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.582016 (E_RNA) where: Base-Base interactions energy: -380.123 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.076 local terms energy: -136.383321 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -506.538874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.538874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.538874 (E_RNA) where: Base-Base interactions energy: -368.045 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.005 local terms energy: -138.488927 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -480.551054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.551054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.551054 (E_RNA) where: Base-Base interactions energy: -351.592 where: short stacking energy: -135.694 Base-Backbone interact. energy: -0.127 local terms energy: -128.832042 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -40.995 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: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -484.321739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.321739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.321739 (E_RNA) where: Base-Base interactions energy: -358.053 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.320 local terms energy: -125.949503 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -468.002262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.002262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.002262 (E_RNA) where: Base-Base interactions energy: -342.462 where: short stacking energy: -131.017 Base-Backbone interact. energy: -0.010 local terms energy: -125.530809 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -120.190898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.190898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.190898 (E_RNA) where: Base-Base interactions energy: -53.989 where: short stacking energy: -39.444 Base-Backbone interact. energy: 3.067 local terms energy: -69.268825 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -9.251 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: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -540.840417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.840417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.840417 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.000 local terms energy: -148.199884 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -535.063877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.063877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.063877 (E_RNA) where: Base-Base interactions energy: -388.331 where: short stacking energy: -149.075 Base-Backbone interact. energy: -0.001 local terms energy: -146.731505 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -528.627736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.627736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.627736 (E_RNA) where: Base-Base interactions energy: -387.966 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.001 local terms energy: -142.193428 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -520.305562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.305562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.305562 (E_RNA) where: Base-Base interactions energy: -375.555 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.002 local terms energy: -144.749139 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -513.465559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.465559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.465559 (E_RNA) where: Base-Base interactions energy: -364.481 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.001 local terms energy: -148.983573 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -513.743714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.743714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.743714 (E_RNA) where: Base-Base interactions energy: -369.417 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.042 local terms energy: -144.284666 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -481.100358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.100358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.100358 (E_RNA) where: Base-Base interactions energy: -352.365 where: short stacking energy: -133.228 Base-Backbone interact. energy: -0.300 local terms energy: -128.434958 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -40.610 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: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -435.621485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.621485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.621485 (E_RNA) where: Base-Base interactions energy: -324.162 where: short stacking energy: -125.055 Base-Backbone interact. energy: -0.612 local terms energy: -110.847023 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -10.119 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -483.166841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.166841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.166841 (E_RNA) where: Base-Base interactions energy: -349.459 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.004 local terms energy: -133.703750 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -135.497541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.497541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.497541 (E_RNA) where: Base-Base interactions energy: -53.836 where: short stacking energy: -32.593 Base-Backbone interact. energy: -0.480 local terms energy: -81.181369 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -548.760700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.760700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.760700 (E_RNA) where: Base-Base interactions energy: -395.862 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.002 local terms energy: -152.897416 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -536.660394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.660394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.660394 (E_RNA) where: Base-Base interactions energy: -388.467 where: short stacking energy: -147.143 Base-Backbone interact. energy: -0.001 local terms energy: -148.192677 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -43.907 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: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -527.588536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.588536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.588536 (E_RNA) where: Base-Base interactions energy: -377.503 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.000 local terms energy: -150.084888 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -44.614 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: 197 Temperature: 1.050000 Total energy: -521.412130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.412130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.412130 (E_RNA) where: Base-Base interactions energy: -393.709 where: short stacking energy: -152.896 Base-Backbone interact. energy: -0.002 local terms energy: -129.735806 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -508.457121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.457121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.457121 (E_RNA) where: Base-Base interactions energy: -374.011 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.003 local terms energy: -134.443681 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -44.422 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -484.604617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.604617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.604617 (E_RNA) where: Base-Base interactions energy: -356.201 where: short stacking energy: -134.241 Base-Backbone interact. energy: -0.003 local terms energy: -128.716217 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -481.956605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.956605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.956605 (E_RNA) where: Base-Base interactions energy: -348.182 where: short stacking energy: -136.272 Base-Backbone interact. energy: -0.300 local terms energy: -133.474939 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -40.949 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -491.890764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.890764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.890764 (E_RNA) where: Base-Base interactions energy: -362.619 where: short stacking energy: -138.733 Base-Backbone interact. energy: 0.926 local terms energy: -130.197011 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -444.051478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.051478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.051478 (E_RNA) where: Base-Base interactions energy: -316.836 where: short stacking energy: -120.576 Base-Backbone interact. energy: -0.011 local terms energy: -127.256487 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.165 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: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -119.837119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.837119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.837119 (E_RNA) where: Base-Base interactions energy: -52.007 where: short stacking energy: -29.307 Base-Backbone interact. energy: -0.462 local terms energy: -67.536179 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: 1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -550.095246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.095246 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.240 local terms energy: -155.656318 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -47.828 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -535.935482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.935482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.935482 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.001 local terms energy: -144.725864 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -534.523941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.523941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.523941 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -142.644 Base-Backbone interact. energy: -0.006 local terms energy: -152.068617 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -525.632054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.632054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.632054 (E_RNA) where: Base-Base interactions energy: -385.823 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.003 local terms energy: -141.957385 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -46.537 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -512.243134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.243134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.243134 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -141.726 Base-Backbone interact. energy: -0.003 local terms energy: -139.408060 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -491.290881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.290881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.290881 (E_RNA) where: Base-Base interactions energy: -364.537 where: short stacking energy: -140.168 Base-Backbone interact. energy: -0.042 local terms energy: -126.712267 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -475.313218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.313218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.313218 (E_RNA) where: Base-Base interactions energy: -355.071 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.004 local terms energy: -120.238771 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -490.330387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.330387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.330387 (E_RNA) where: Base-Base interactions energy: -359.063 where: short stacking energy: -139.178 Base-Backbone interact. energy: 0.346 local terms energy: -131.902267 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -463.859330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.859330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.859330 (E_RNA) where: Base-Base interactions energy: -341.209 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.072 local terms energy: -124.015228 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -113.650521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.650521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.650521 (E_RNA) where: Base-Base interactions energy: -46.066 where: short stacking energy: -27.102 Base-Backbone interact. energy: 0.674 local terms energy: -68.259025 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: 10.117 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: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -544.918905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.918905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.918905 (E_RNA) where: Base-Base interactions energy: -390.983 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.002 local terms energy: -153.933665 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -534.832357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.832357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.832357 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.041 local terms energy: -146.395182 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -532.687658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.687658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.687658 (E_RNA) where: Base-Base interactions energy: -386.905 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.000 local terms energy: -145.782149 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -44.315 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: 199 Temperature: 1.050000 Total energy: -518.314263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.314263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.314263 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -145.262 Base-Backbone interact. energy: -0.013 local terms energy: -140.903816 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -515.355128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.355128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.355128 (E_RNA) where: Base-Base interactions energy: -379.155 where: short stacking energy: -150.658 Base-Backbone interact. energy: -0.574 local terms energy: -135.626140 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -505.941673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.941673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.941673 (E_RNA) where: Base-Base interactions energy: -372.996 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.044 local terms energy: -132.902113 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -477.031889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.031889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.031889 (E_RNA) where: Base-Base interactions energy: -357.586 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.297 local terms energy: -119.148895 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -38.816 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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -486.964230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.964230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.964230 (E_RNA) where: Base-Base interactions energy: -357.669 where: short stacking energy: -134.046 Base-Backbone interact. energy: -0.273 local terms energy: -130.159392 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -471.192949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.192949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.192949 (E_RNA) where: Base-Base interactions energy: -351.761 where: short stacking energy: -137.263 Base-Backbone interact. energy: 0.326 local terms energy: -119.756995 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -42.927 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: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -135.324982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.324982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.324982 (E_RNA) where: Base-Base interactions energy: -48.087 where: short stacking energy: -36.542 Base-Backbone interact. energy: -0.471 local terms energy: -86.767047 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: 2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -542.727225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.727225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.727225 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.001 local terms energy: -151.337316 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -537.906631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.906631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.906631 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.000 local terms energy: -149.131101 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -529.128157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.128157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.128157 (E_RNA) where: Base-Base interactions energy: -382.902 where: short stacking energy: -145.131 Base-Backbone interact. energy: -0.000 local terms energy: -146.668413 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -520.479815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.479815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.479815 (E_RNA) where: Base-Base interactions energy: -373.442 where: short stacking energy: -140.352 Base-Backbone interact. energy: -0.008 local terms energy: -147.030240 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -503.042638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.042638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.042638 (E_RNA) where: Base-Base interactions energy: -374.808 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.001 local terms energy: -128.234399 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -40.290 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: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -503.589851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.589851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.589851 (E_RNA) where: Base-Base interactions energy: -366.210 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.000 local terms energy: -137.379848 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -487.021886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.021886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.021886 (E_RNA) where: Base-Base interactions energy: -351.757 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.002 local terms energy: -135.262673 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -44.718 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: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -462.279297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.279297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.279297 (E_RNA) where: Base-Base interactions energy: -343.955 where: short stacking energy: -126.180 Base-Backbone interact. energy: -0.137 local terms energy: -119.155336 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -464.285026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.285026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.285026 (E_RNA) where: Base-Base interactions energy: -339.276 where: short stacking energy: -138.023 Base-Backbone interact. energy: 0.237 local terms energy: -126.087417 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -121.696467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.696467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.696467 (E_RNA) where: Base-Base interactions energy: -46.700 where: short stacking energy: -34.661 Base-Backbone interact. energy: -0.819 local terms energy: -74.177104 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -536.186496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.186496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.186496 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.000 local terms energy: -148.359516 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -533.447854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.447854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.447854 (E_RNA) where: Base-Base interactions energy: -384.164 where: short stacking energy: -148.860 Base-Backbone interact. energy: -0.008 local terms energy: -149.276268 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -528.207177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.207177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.207177 (E_RNA) where: Base-Base interactions energy: -386.073 where: short stacking energy: -145.228 Base-Backbone interact. energy: -0.000 local terms energy: -142.133338 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -517.646542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.646542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.646542 (E_RNA) where: Base-Base interactions energy: -377.055 where: short stacking energy: -142.365 Base-Backbone interact. energy: -0.001 local terms energy: -140.591493 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -20.380 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -519.877110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.877110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.877110 (E_RNA) where: Base-Base interactions energy: -382.348 where: short stacking energy: -147.998 Base-Backbone interact. energy: -0.004 local terms energy: -137.525822 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -504.533651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.533651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.533651 (E_RNA) where: Base-Base interactions energy: -371.435 where: short stacking energy: -143.352 Base-Backbone interact. energy: -0.010 local terms energy: -133.435858 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -512.279963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.279963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.279963 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -144.460 Base-Backbone interact. energy: -0.211 local terms energy: -131.744277 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -44.988 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: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -483.957223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.957223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.957223 (E_RNA) where: Base-Base interactions energy: -365.836 where: short stacking energy: -142.257 Base-Backbone interact. energy: -0.016 local terms energy: -118.353402 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -451.320675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.320675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.320675 (E_RNA) where: Base-Base interactions energy: -332.728 where: short stacking energy: -130.802 Base-Backbone interact. energy: 2.532 local terms energy: -121.124610 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -119.907968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.907968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.907968 (E_RNA) where: Base-Base interactions energy: -41.929 where: short stacking energy: -32.650 Base-Backbone interact. energy: -0.752 local terms energy: -77.226459 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -539.617081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.617081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.617081 (E_RNA) where: Base-Base interactions energy: -389.282 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.000 local terms energy: -150.334621 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -531.395519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.395519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.395519 (E_RNA) where: Base-Base interactions energy: -387.931 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.001 local terms energy: -143.528003 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -519.583280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.583280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.583280 (E_RNA) where: Base-Base interactions energy: -377.304 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.000 local terms energy: -142.279153 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -524.319856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.319856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.319856 (E_RNA) where: Base-Base interactions energy: -380.980 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.000 local terms energy: -143.339543 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -530.315543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.315543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.315543 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.001 local terms energy: -151.105564 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -43.273 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: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -499.256869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.256869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.256869 (E_RNA) where: Base-Base interactions energy: -382.950 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.011 local terms energy: -116.295481 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -506.502187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.502187 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.003 local terms energy: -135.177249 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -448.843423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.843423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.843423 (E_RNA) where: Base-Base interactions energy: -338.798 where: short stacking energy: -128.218 Base-Backbone interact. energy: -0.252 local terms energy: -109.793564 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -428.674386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.674386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.674386 (E_RNA) where: Base-Base interactions energy: -310.638 where: short stacking energy: -118.767 Base-Backbone interact. energy: -0.224 local terms energy: -117.811909 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -131.431115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.431115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.431115 (E_RNA) where: Base-Base interactions energy: -39.074 where: short stacking energy: -34.219 Base-Backbone interact. energy: -0.206 local terms energy: -92.151149 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -5.274 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: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -543.851041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.851041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.851041 (E_RNA) where: Base-Base interactions energy: -391.192 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.006 local terms energy: -152.653078 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -536.111535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.111535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.111535 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.002 local terms energy: -143.884101 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -517.434707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.434707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.434707 (E_RNA) where: Base-Base interactions energy: -381.083 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.123 local terms energy: -136.228163 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -519.443356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.443356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.443356 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.004 local terms energy: -140.940122 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -516.671001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.671001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.671001 (E_RNA) where: Base-Base interactions energy: -377.999 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.001 local terms energy: -138.671296 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -503.546553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.546553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.546553 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -142.682 Base-Backbone interact. energy: -0.280 local terms energy: -126.551350 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -494.298652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.298652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.298652 (E_RNA) where: Base-Base interactions energy: -362.194 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.246 local terms energy: -131.858140 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -431.084395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.084395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.084395 (E_RNA) where: Base-Base interactions energy: -312.461 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.165 local terms energy: -118.458372 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -408.858333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.858333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.858333 (E_RNA) where: Base-Base interactions energy: -302.952 where: short stacking energy: -113.344 Base-Backbone interact. energy: -0.012 local terms energy: -105.894403 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -9.079 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -119.687158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.687158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.687158 (E_RNA) where: Base-Base interactions energy: -33.879 where: short stacking energy: -28.615 Base-Backbone interact. energy: -0.603 local terms energy: -86.264095 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -540.779026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.779026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.779026 (E_RNA) where: Base-Base interactions energy: -386.427 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.004 local terms energy: -154.348407 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -44.952 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -534.770052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.770052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.770052 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.000 local terms energy: -147.737415 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -529.378095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.378095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.378095 (E_RNA) where: Base-Base interactions energy: -386.816 where: short stacking energy: -144.863 Base-Backbone interact. energy: -0.002 local terms energy: -142.559293 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -520.562677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.562677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.562677 (E_RNA) where: Base-Base interactions energy: -383.353 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.002 local terms energy: -137.207771 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -519.108333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.108333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.108333 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.041 local terms energy: -139.965687 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -505.485633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.485633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.485633 (E_RNA) where: Base-Base interactions energy: -368.107 where: short stacking energy: -138.561 Base-Backbone interact. energy: -0.001 local terms energy: -139.505690 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -459.838469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.838469 (E_RNA) where: Base-Base interactions energy: -323.483 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.081 local terms energy: -136.273601 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -494.881419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.881419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.881419 (E_RNA) where: Base-Base interactions energy: -368.497 where: short stacking energy: -135.429 Base-Backbone interact. energy: -0.001 local terms energy: -126.383770 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -475.585309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.585309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.585309 (E_RNA) where: Base-Base interactions energy: -351.894 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.007 local terms energy: -124.151705 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -117.995025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.995025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.995025 (E_RNA) where: Base-Base interactions energy: -43.503 where: short stacking energy: -41.759 Base-Backbone interact. energy: -0.240 local terms energy: -74.251417 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -2.362 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -540.378490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.378490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.378490 (E_RNA) where: Base-Base interactions energy: -389.645 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.001 local terms energy: -151.243420 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -543.159854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.159854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159854 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.001 local terms energy: -157.972840 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -528.775370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.775370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.775370 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.589 local terms energy: -149.373909 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -519.187966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.187966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187966 (E_RNA) where: Base-Base interactions energy: -373.658 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.053 local terms energy: -145.476674 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -508.653454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.653454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.653454 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -142.427 Base-Backbone interact. energy: -0.001 local terms energy: -132.397202 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -501.167760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.167760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.167760 (E_RNA) where: Base-Base interactions energy: -370.448 where: short stacking energy: -137.937 Base-Backbone interact. energy: -0.014 local terms energy: -130.705297 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -479.705613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.705613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.705613 (E_RNA) where: Base-Base interactions energy: -355.453 where: short stacking energy: -134.195 Base-Backbone interact. energy: -0.038 local terms energy: -124.214679 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -479.474111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.474111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.474111 (E_RNA) where: Base-Base interactions energy: -352.530 where: short stacking energy: -136.580 Base-Backbone interact. energy: -0.079 local terms energy: -126.864477 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -465.723657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.723657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.723657 (E_RNA) where: Base-Base interactions energy: -339.174 where: short stacking energy: -128.574 Base-Backbone interact. energy: -0.028 local terms energy: -126.521032 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -39.533 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: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -174.271479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.271479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.271479 (E_RNA) where: Base-Base interactions energy: -92.574 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.379 local terms energy: -82.334232 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -9.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -546.102361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.102361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.102361 (E_RNA) where: Base-Base interactions energy: -392.941 where: short stacking energy: -149.347 Base-Backbone interact. energy: -0.001 local terms energy: -153.160006 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -533.287047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.287047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.287047 (E_RNA) where: Base-Base interactions energy: -388.914 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.001 local terms energy: -144.372208 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -41.591 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -525.962891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.962891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.962891 (E_RNA) where: Base-Base interactions energy: -377.136 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.241 local terms energy: -148.839487 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -530.258766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.258766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.258766 (E_RNA) where: Base-Base interactions energy: -385.103 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.013 local terms energy: -145.142793 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -506.220384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.220384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.220384 (E_RNA) where: Base-Base interactions energy: -366.076 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.001 local terms energy: -140.143978 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -482.608997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.608997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.608997 (E_RNA) where: Base-Base interactions energy: -336.444 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.382 local terms energy: -145.824931 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -485.849216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.849216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.849216 (E_RNA) where: Base-Base interactions energy: -362.559 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.001 local terms energy: -123.289248 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -486.808821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.808821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.808821 (E_RNA) where: Base-Base interactions energy: -363.434 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.370 local terms energy: -123.004785 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -39.454 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: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -490.755686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.755686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.755686 (E_RNA) where: Base-Base interactions energy: -361.663 where: short stacking energy: -135.905 Base-Backbone interact. energy: 0.361 local terms energy: -129.454156 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -220.145416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.145416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.145416 (E_RNA) where: Base-Base interactions energy: -131.335 where: short stacking energy: -55.928 Base-Backbone interact. energy: -0.177 local terms energy: -88.633569 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -3.428 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: 207 Temperature: 0.900000 Total energy: -540.419341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.419341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.419341 (E_RNA) where: Base-Base interactions energy: -382.018 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.243 local terms energy: -158.157768 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -541.998641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.998641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.998641 (E_RNA) where: Base-Base interactions energy: -393.759 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.001 local terms energy: -148.238965 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -519.054481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.054481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.054481 (E_RNA) where: Base-Base interactions energy: -380.977 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.006 local terms energy: -138.071433 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -513.842330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.842330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.842330 (E_RNA) where: Base-Base interactions energy: -381.900 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.000 local terms energy: -131.942175 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -508.681520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.681520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.681520 (E_RNA) where: Base-Base interactions energy: -364.625 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.001 local terms energy: -144.055645 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -496.705203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.705203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.705203 (E_RNA) where: Base-Base interactions energy: -363.880 where: short stacking energy: -141.189 Base-Backbone interact. energy: -0.006 local terms energy: -132.819701 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -500.888297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.888297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.888297 (E_RNA) where: Base-Base interactions energy: -376.922 where: short stacking energy: -141.881 Base-Backbone interact. energy: -0.001 local terms energy: -127.354278 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -496.369354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.369354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.369354 (E_RNA) where: Base-Base interactions energy: -358.328 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.017 local terms energy: -138.023730 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -464.632763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.632763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.632763 (E_RNA) where: Base-Base interactions energy: -344.981 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.008 local terms energy: -119.644200 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -275.609843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.609843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.609843 (E_RNA) where: Base-Base interactions energy: -178.613 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.187 local terms energy: -96.809867 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -541.562848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.562848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.562848 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.001 local terms energy: -147.610350 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -530.242571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.242571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.242571 (E_RNA) where: Base-Base interactions energy: -378.714 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.033 local terms energy: -151.495540 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -526.685384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.685384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.685384 (E_RNA) where: Base-Base interactions energy: -383.493 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.000 local terms energy: -143.192323 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -518.143380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.143380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.143380 (E_RNA) where: Base-Base interactions energy: -379.092 where: short stacking energy: -145.316 Base-Backbone interact. energy: -0.289 local terms energy: -139.139894 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -518.015997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.015997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.015997 (E_RNA) where: Base-Base interactions energy: -374.935 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.002 local terms energy: -143.268135 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -506.209344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.209344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.209344 (E_RNA) where: Base-Base interactions energy: -367.370 where: short stacking energy: -145.380 Base-Backbone interact. energy: -0.007 local terms energy: -138.832270 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -507.571858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.571858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.571858 (E_RNA) where: Base-Base interactions energy: -373.853 where: short stacking energy: -143.778 Base-Backbone interact. energy: -0.001 local terms energy: -133.717622 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -43.169 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: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -490.190242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.190242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.190242 (E_RNA) where: Base-Base interactions energy: -368.492 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.001 local terms energy: -122.261924 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -488.093217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.093217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.093217 (E_RNA) where: Base-Base interactions energy: -362.877 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.002 local terms energy: -125.214585 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -45.057 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: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -242.083683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.083683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.083683 (E_RNA) where: Base-Base interactions energy: -146.871 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.382 local terms energy: -94.830710 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -12.988 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -537.015803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.015803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.015803 (E_RNA) where: Base-Base interactions energy: -390.380 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.001 local terms energy: -146.635462 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -531.486814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.486814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.486814 (E_RNA) where: Base-Base interactions energy: -387.776 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.000 local terms energy: -143.710649 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -533.044503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.044503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.044503 (E_RNA) where: Base-Base interactions energy: -390.978 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.129 local terms energy: -141.936919 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -519.751868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.751868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.751868 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -146.012 Base-Backbone interact. energy: -0.004 local terms energy: -145.209150 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -518.774738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.774738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.774738 (E_RNA) where: Base-Base interactions energy: -375.398 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.000 local terms energy: -143.912225 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -504.298033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.298033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.298033 (E_RNA) where: Base-Base interactions energy: -368.287 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.296 local terms energy: -135.715493 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -495.795305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.795305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.795305 (E_RNA) where: Base-Base interactions energy: -369.917 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.581 local terms energy: -125.297332 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -463.775152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.775152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.775152 (E_RNA) where: Base-Base interactions energy: -340.676 where: short stacking energy: -128.189 Base-Backbone interact. energy: -0.006 local terms energy: -125.157893 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -492.329441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.329441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.329441 (E_RNA) where: Base-Base interactions energy: -366.463 where: short stacking energy: -142.736 Base-Backbone interact. energy: 0.115 local terms energy: -125.981505 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -284.884979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.884979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.884979 (E_RNA) where: Base-Base interactions energy: -201.045 where: short stacking energy: -74.659 Base-Backbone interact. energy: -0.499 local terms energy: -83.340863 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -16.972 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: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -536.284482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.284482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.284482 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.015 local terms energy: -144.630777 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -538.945542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.945542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.945542 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -152.117 Base-Backbone interact. energy: -0.000 local terms energy: -148.748951 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -523.007362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.007362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.007362 (E_RNA) where: Base-Base interactions energy: -382.274 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.003 local terms energy: -142.035136 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -518.243959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.243959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.243959 (E_RNA) where: Base-Base interactions energy: -375.470 where: short stacking energy: -148.933 Base-Backbone interact. energy: -0.127 local terms energy: -142.646719 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -43.130 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: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -516.848966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.848966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.848966 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -145.097 Base-Backbone interact. energy: -0.001 local terms energy: -138.574812 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -481.941384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.941384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.941384 (E_RNA) where: Base-Base interactions energy: -347.850 where: short stacking energy: -135.737 Base-Backbone interact. energy: -0.028 local terms energy: -134.063711 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -504.786017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.786017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.786017 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.005 local terms energy: -134.231842 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -498.809524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.809524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.809524 (E_RNA) where: Base-Base interactions energy: -378.987 where: short stacking energy: -143.961 Base-Backbone interact. energy: -0.213 local terms energy: -119.610229 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -43.909 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -488.954583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.954583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.954583 (E_RNA) where: Base-Base interactions energy: -358.092 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.001 local terms energy: -130.861070 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -43.563 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: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -307.119628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.119628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.119628 (E_RNA) where: Base-Base interactions energy: -205.148 where: short stacking energy: -84.115 Base-Backbone interact. energy: -0.141 local terms energy: -101.830214 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -20.063 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: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -538.059286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.059286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.059286 (E_RNA) where: Base-Base interactions energy: -389.771 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.001 local terms energy: -148.988972 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -526.590965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.590965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.590965 (E_RNA) where: Base-Base interactions energy: -389.407 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.004 local terms energy: -137.744678 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -529.540263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.540263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.540263 (E_RNA) where: Base-Base interactions energy: -386.462 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.000 local terms energy: -143.077654 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.291 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: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -518.928305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.928305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.928305 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.041 local terms energy: -146.249013 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -523.705625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.705625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.705625 (E_RNA) where: Base-Base interactions energy: -378.399 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.001 local terms energy: -145.306064 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -493.803934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.803934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.803934 (E_RNA) where: Base-Base interactions energy: -360.719 where: short stacking energy: -134.469 Base-Backbone interact. energy: -0.004 local terms energy: -133.081660 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -41.468 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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -506.178360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.178360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.178360 (E_RNA) where: Base-Base interactions energy: -369.692 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.002 local terms energy: -136.484176 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -497.494352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.494352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.494352 (E_RNA) where: Base-Base interactions energy: -366.949 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.000 local terms energy: -130.545476 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -487.291649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.291649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.291649 (E_RNA) where: Base-Base interactions energy: -360.844 where: short stacking energy: -128.387 Base-Backbone interact. energy: -0.006 local terms energy: -126.441598 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -363.018203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.018203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.018203 (E_RNA) where: Base-Base interactions energy: -249.263 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.227 local terms energy: -113.528500 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -544.416430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.416430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.416430 (E_RNA) where: Base-Base interactions energy: -391.775 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.001 local terms energy: -152.713324 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -531.674242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.674242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.674242 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.002 local terms energy: -144.299967 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -522.937845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.937845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.937845 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.000 local terms energy: -144.032146 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -519.330596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.330596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.330596 (E_RNA) where: Base-Base interactions energy: -369.822 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.000 local terms energy: -149.508337 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -514.230407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.230407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.230407 (E_RNA) where: Base-Base interactions energy: -379.609 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.122 local terms energy: -134.499407 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -508.427034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.427034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.427034 (E_RNA) where: Base-Base interactions energy: -365.038 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.051 local terms energy: -143.338409 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -40.161 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: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -500.593442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.593442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.593442 (E_RNA) where: Base-Base interactions energy: -359.339 where: short stacking energy: -138.221 Base-Backbone interact. energy: -0.010 local terms energy: -141.244340 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -44.235 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: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -484.111420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.111420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.111420 (E_RNA) where: Base-Base interactions energy: -356.552 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.002 local terms energy: -127.557772 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -485.965750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.965750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.965750 (E_RNA) where: Base-Base interactions energy: -361.109 where: short stacking energy: -140.946 Base-Backbone interact. energy: -0.009 local terms energy: -124.847615 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -329.786828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.786828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.786828 (E_RNA) where: Base-Base interactions energy: -228.722 where: short stacking energy: -92.738 Base-Backbone interact. energy: -0.288 local terms energy: -100.776861 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -535.996224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.996224 (E_RNA) where: Base-Base interactions energy: -388.609 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.156 local terms energy: -147.262265 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -523.513864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.513864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.513864 (E_RNA) where: Base-Base interactions energy: -379.325 where: short stacking energy: -142.431 Base-Backbone interact. energy: -0.002 local terms energy: -144.186708 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -44.427 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -525.887293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.887293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.887293 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.040 local terms energy: -135.630195 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -511.501086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.501086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.501086 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.043 local terms energy: -133.934034 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -42.785 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: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -513.578804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.578804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.578804 (E_RNA) where: Base-Base interactions energy: -373.502 where: short stacking energy: -143.890 Base-Backbone interact. energy: -0.023 local terms energy: -140.054339 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -506.862691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.862691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.862691 (E_RNA) where: Base-Base interactions energy: -373.607 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.044 local terms energy: -133.211938 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -40.752 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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -500.901764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.901764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.901764 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -145.126 Base-Backbone interact. energy: -0.169 local terms energy: -128.555662 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -44.103 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: 213 Temperature: 1.250000 Total energy: -470.378823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.378823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.378823 (E_RNA) where: Base-Base interactions energy: -343.942 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.061 local terms energy: -126.376226 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -467.431184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.431184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.431184 (E_RNA) where: Base-Base interactions energy: -345.154 where: short stacking energy: -126.624 Base-Backbone interact. energy: -0.010 local terms energy: -122.267396 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -43.075 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -358.759045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.759045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.759045 (E_RNA) where: Base-Base interactions energy: -252.866 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.768 local terms energy: -105.124707 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -542.580636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.580636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.580636 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.042 local terms energy: -151.924516 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -520.324262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.324262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.324262 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -144.354 Base-Backbone interact. energy: -0.005 local terms energy: -143.553548 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -525.979434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.979434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979434 (E_RNA) where: Base-Base interactions energy: -383.366 where: short stacking energy: -147.372 Base-Backbone interact. energy: -0.043 local terms energy: -142.570342 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -44.568 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -517.220511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.220511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.220511 (E_RNA) where: Base-Base interactions energy: -378.723 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.041 local terms energy: -141.155774 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -513.345264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.345264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.345264 (E_RNA) where: Base-Base interactions energy: -369.302 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.158 local terms energy: -143.885497 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -44.511 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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -512.099068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.099068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.099068 (E_RNA) where: Base-Base interactions energy: -372.890 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.002 local terms energy: -139.207645 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -497.715888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.715888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.715888 (E_RNA) where: Base-Base interactions energy: -361.327 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.470 local terms energy: -135.918109 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -471.279326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.279326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.279326 (E_RNA) where: Base-Base interactions energy: -346.269 where: short stacking energy: -136.758 Base-Backbone interact. energy: -0.006 local terms energy: -125.004161 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -452.094418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.094418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.094418 (E_RNA) where: Base-Base interactions energy: -330.345 where: short stacking energy: -123.939 Base-Backbone interact. energy: -0.061 local terms energy: -121.687951 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -351.425668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.425668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.425668 (E_RNA) where: Base-Base interactions energy: -252.795 where: short stacking energy: -101.513 Base-Backbone interact. energy: -0.003 local terms energy: -99.186541 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -532.531405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.531405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.531405 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.002 local terms energy: -146.725351 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -18.096 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: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -534.604530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.604530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.604530 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.041 local terms energy: -141.042477 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -43.600 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: 215 Temperature: 1.000000 Total energy: -525.683172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.683172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.683172 (E_RNA) where: Base-Base interactions energy: -380.530 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.000 local terms energy: -145.152772 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -510.669014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.669014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.669014 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -144.863 Base-Backbone interact. energy: -0.002 local terms energy: -134.964697 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -507.169421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.169421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.169421 (E_RNA) where: Base-Base interactions energy: -367.102 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.000 local terms energy: -140.067479 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -497.263215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.263215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.263215 (E_RNA) where: Base-Base interactions energy: -363.472 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.006 local terms energy: -133.785032 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -493.651548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.651548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.651548 (E_RNA) where: Base-Base interactions energy: -366.230 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.013 local terms energy: -127.408190 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -43.546 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: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -459.324121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.324121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.324121 (E_RNA) where: Base-Base interactions energy: -331.325 where: short stacking energy: -125.801 Base-Backbone interact. energy: -0.022 local terms energy: -128.498731 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -436.443600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.443600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.443600 (E_RNA) where: Base-Base interactions energy: -307.684 where: short stacking energy: -120.395 Base-Backbone interact. energy: -0.074 local terms energy: -128.686362 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -348.850360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.850360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.850360 (E_RNA) where: Base-Base interactions energy: -236.871 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.188 local terms energy: -115.227374 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -7.654 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: 3.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -540.317172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.317172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317172 (E_RNA) where: Base-Base interactions energy: -394.290 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.000 local terms energy: -146.027354 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -45.119 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: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -520.872718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.872718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.872718 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -142.311 Base-Backbone interact. energy: -0.003 local terms energy: -146.704825 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -529.122999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.122999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.122999 (E_RNA) where: Base-Base interactions energy: -385.810 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.003 local terms energy: -143.309161 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -515.914254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.914254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.914254 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -141.216 Base-Backbone interact. energy: -0.001 local terms energy: -146.950502 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -502.109614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.109614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.109614 (E_RNA) where: Base-Base interactions energy: -370.108 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.003 local terms energy: -131.998759 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -510.353239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.353239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.353239 (E_RNA) where: Base-Base interactions energy: -370.918 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.006 local terms energy: -139.428831 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -43.722 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: 216 Temperature: 1.200000 Total energy: -460.133530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.133530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.133530 (E_RNA) where: Base-Base interactions energy: -346.745 where: short stacking energy: -129.626 Base-Backbone interact. energy: -0.360 local terms energy: -113.027910 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -38.343 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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -497.598446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.598446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.598446 (E_RNA) where: Base-Base interactions energy: -361.054 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.001 local terms energy: -136.543319 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -473.166061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.166061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.166061 (E_RNA) where: Base-Base interactions energy: -347.995 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.003 local terms energy: -125.168525 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -339.965351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.965351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.965351 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -87.696 Base-Backbone interact. energy: -0.671 local terms energy: -101.569364 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -546.544993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.544993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.544993 (E_RNA) where: Base-Base interactions energy: -390.848 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.001 local terms energy: -155.696371 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -535.366275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.366275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.366275 (E_RNA) where: Base-Base interactions energy: -380.571 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.001 local terms energy: -154.794110 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -522.089780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.089780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.089780 (E_RNA) where: Base-Base interactions energy: -383.357 where: short stacking energy: -147.573 Base-Backbone interact. energy: -0.164 local terms energy: -138.568756 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -42.597 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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -515.561266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.561266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.561266 (E_RNA) where: Base-Base interactions energy: -370.852 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.001 local terms energy: -144.709115 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -514.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.520208 (E_RNA) where: Base-Base interactions energy: -377.393 where: short stacking energy: -140.153 Base-Backbone interact. energy: -0.014 local terms energy: -140.211507 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -515.710334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.710334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.710334 (E_RNA) where: Base-Base interactions energy: -370.734 where: short stacking energy: -140.166 Base-Backbone interact. energy: -0.002 local terms energy: -144.974666 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -499.482979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.482979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.482979 (E_RNA) where: Base-Base interactions energy: -361.878 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.413 local terms energy: -137.191939 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -488.485679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.485679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.485679 (E_RNA) where: Base-Base interactions energy: -356.861 where: short stacking energy: -139.274 Base-Backbone interact. energy: -0.212 local terms energy: -131.412580 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -483.220659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.220659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.220659 (E_RNA) where: Base-Base interactions energy: -355.341 where: short stacking energy: -129.938 Base-Backbone interact. energy: -0.294 local terms energy: -127.585555 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -359.925248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.925248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.925248 (E_RNA) where: Base-Base interactions energy: -254.658 where: short stacking energy: -100.302 Base-Backbone interact. energy: -1.316 local terms energy: -103.950961 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -545.124339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.124339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.124339 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.122 local terms energy: -152.868865 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -538.595289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.595289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.595289 (E_RNA) where: Base-Base interactions energy: -385.495 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.001 local terms energy: -153.099034 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -45.264 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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -531.410826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.410826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.410826 (E_RNA) where: Base-Base interactions energy: -385.659 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.209 local terms energy: -145.542590 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -514.313363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.313363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.313363 (E_RNA) where: Base-Base interactions energy: -370.848 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.577 local terms energy: -142.887918 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -502.813664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.813664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813664 (E_RNA) where: Base-Base interactions energy: -370.155 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.005 local terms energy: -132.653771 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -42.324 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -506.983397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.983397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.983397 (E_RNA) where: Base-Base interactions energy: -364.335 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.001 local terms energy: -142.647143 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -43.949 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -496.863333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.863333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.863333 (E_RNA) where: Base-Base interactions energy: -372.410 where: short stacking energy: -143.694 Base-Backbone interact. energy: -0.005 local terms energy: -124.448366 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -448.033771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.033771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.033771 (E_RNA) where: Base-Base interactions energy: -342.749 where: short stacking energy: -128.799 Base-Backbone interact. energy: -0.699 local terms energy: -104.586047 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -469.842310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.842310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.842310 (E_RNA) where: Base-Base interactions energy: -337.039 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.039 local terms energy: -132.764117 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -38.927 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: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -346.817320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.817320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.817320 (E_RNA) where: Base-Base interactions energy: -257.839 where: short stacking energy: -99.789 Base-Backbone interact. energy: -0.255 local terms energy: -88.723195 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -536.926657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.926657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.926657 (E_RNA) where: Base-Base interactions energy: -395.669 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.465 local terms energy: -141.589661 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -533.753617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.753617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.753617 (E_RNA) where: Base-Base interactions energy: -381.565 where: short stacking energy: -144.128 Base-Backbone interact. energy: -0.001 local terms energy: -152.187834 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -531.043833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.043833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.043833 (E_RNA) where: Base-Base interactions energy: -386.130 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.043 local terms energy: -144.870761 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -522.443377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.443377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443377 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.001 local terms energy: -137.460406 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -43.762 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: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -506.411526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.411526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.411526 (E_RNA) where: Base-Base interactions energy: -379.637 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.157 local terms energy: -126.617642 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -506.145808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.145808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.145808 (E_RNA) where: Base-Base interactions energy: -368.039 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.001 local terms energy: -138.347592 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -494.839390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.839390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.839390 (E_RNA) where: Base-Base interactions energy: -373.819 where: short stacking energy: -143.771 Base-Backbone interact. energy: -0.006 local terms energy: -121.014627 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -40.859 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: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -486.121814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.121814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.121814 (E_RNA) where: Base-Base interactions energy: -358.964 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.579 local terms energy: -126.578791 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -425.445404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.445404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.445404 (E_RNA) where: Base-Base interactions energy: -310.605 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.014 local terms energy: -114.826627 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.978 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: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -365.408703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.408703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.408703 (E_RNA) where: Base-Base interactions energy: -259.727 where: short stacking energy: -101.497 Base-Backbone interact. energy: -0.160 local terms energy: -105.521799 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -24.139 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: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -542.880758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.880758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.880758 (E_RNA) where: Base-Base interactions energy: -393.207 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.003 local terms energy: -149.830464 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -528.896804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.896804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.896804 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.280 local terms energy: -134.444281 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -529.598314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.598314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.598314 (E_RNA) where: Base-Base interactions energy: -381.047 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.239 local terms energy: -148.312695 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -535.111315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.111315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111315 (E_RNA) where: Base-Base interactions energy: -387.834 where: short stacking energy: -151.804 Base-Backbone interact. energy: -0.001 local terms energy: -147.276277 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -512.408927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.408927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.408927 (E_RNA) where: Base-Base interactions energy: -374.396 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.001 local terms energy: -138.011814 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -45.648 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -504.553784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.553784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.553784 (E_RNA) where: Base-Base interactions energy: -376.648 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.053 local terms energy: -127.852176 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -486.994494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.994494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.994494 (E_RNA) where: Base-Base interactions energy: -359.394 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.005 local terms energy: -127.604362 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -473.992634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.992634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992634 (E_RNA) where: Base-Base interactions energy: -342.902 where: short stacking energy: -126.142 Base-Backbone interact. energy: -0.044 local terms energy: -131.046199 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -441.323186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.323186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.323186 (E_RNA) where: Base-Base interactions energy: -334.997 where: short stacking energy: -131.387 Base-Backbone interact. energy: -0.008 local terms energy: -108.434949 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -4.780 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.043 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: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -401.133709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.133709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.133709 (E_RNA) where: Base-Base interactions energy: -298.001 where: short stacking energy: -116.216 Base-Backbone interact. energy: -0.068 local terms energy: -103.064210 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -536.402485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.402485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.402485 (E_RNA) where: Base-Base interactions energy: -397.901 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.042 local terms energy: -138.494214 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -530.274558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.274558 (E_RNA) where: Base-Base interactions energy: -384.004 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.003 local terms energy: -146.267435 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -45.300 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -520.007572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.007572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.007572 (E_RNA) where: Base-Base interactions energy: -376.464 where: short stacking energy: -142.175 Base-Backbone interact. energy: -0.000 local terms energy: -143.543394 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -44.203 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -519.439633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.439633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.439633 (E_RNA) where: Base-Base interactions energy: -380.869 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.216 local terms energy: -138.354807 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -514.940492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.940492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.940492 (E_RNA) where: Base-Base interactions energy: -371.834 where: short stacking energy: -142.783 Base-Backbone interact. energy: -0.001 local terms energy: -144.890115 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -508.308371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.308371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.308371 (E_RNA) where: Base-Base interactions energy: -373.805 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.001 local terms energy: -134.502251 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -489.237572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.237572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.237572 (E_RNA) where: Base-Base interactions energy: -360.483 where: short stacking energy: -141.434 Base-Backbone interact. energy: -0.312 local terms energy: -129.243159 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -459.250122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.250122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.250122 (E_RNA) where: Base-Base interactions energy: -342.186 where: short stacking energy: -130.601 Base-Backbone interact. energy: -0.629 local terms energy: -116.435856 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -482.987539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.987539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.987539 (E_RNA) where: Base-Base interactions energy: -340.478 where: short stacking energy: -128.837 Base-Backbone interact. energy: -0.534 local terms energy: -141.974885 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -404.290722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.290722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.290722 (E_RNA) where: Base-Base interactions energy: -299.957 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.336 local terms energy: -103.997395 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -530.432646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.432646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.432646 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.041 local terms energy: -146.946105 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -533.220746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.220746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.220746 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.001 local terms energy: -144.299633 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -526.862512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.862512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.862512 (E_RNA) where: Base-Base interactions energy: -384.736 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.124 local terms energy: -142.003081 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -42.803 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: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -524.885382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.885382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.885382 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.000 local terms energy: -140.091236 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -508.901657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.901657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.901657 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.000 local terms energy: -134.687297 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -500.278190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.278190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.278190 (E_RNA) where: Base-Base interactions energy: -363.844 where: short stacking energy: -133.871 Base-Backbone interact. energy: -0.615 local terms energy: -136.517893 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -461.827407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.827407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.827407 (E_RNA) where: Base-Base interactions energy: -334.162 where: short stacking energy: -127.428 Base-Backbone interact. energy: -0.101 local terms energy: -127.564551 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -446.425307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.425307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.425307 (E_RNA) where: Base-Base interactions energy: -320.974 where: short stacking energy: -122.753 Base-Backbone interact. energy: -0.010 local terms energy: -125.441888 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -472.629409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.629409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.629409 (E_RNA) where: Base-Base interactions energy: -341.321 where: short stacking energy: -134.979 Base-Backbone interact. energy: 0.231 local terms energy: -131.539161 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -44.797 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -425.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.672231 (E_RNA) where: Base-Base interactions energy: -313.960 where: short stacking energy: -115.713 Base-Backbone interact. energy: -0.079 local terms energy: -111.633502 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -540.928947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.928947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.928947 (E_RNA) where: Base-Base interactions energy: -392.535 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.041 local terms energy: -148.353119 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -45.724 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: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -534.534835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.534835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.534835 (E_RNA) where: Base-Base interactions energy: -387.911 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.173 local terms energy: -146.450572 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -533.589959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.589959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.589959 (E_RNA) where: Base-Base interactions energy: -380.687 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.001 local terms energy: -152.901268 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -526.309959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.309959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.309959 (E_RNA) where: Base-Base interactions energy: -383.818 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.002 local terms energy: -142.489856 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -520.825845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.825845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.825845 (E_RNA) where: Base-Base interactions energy: -370.121 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.394 local terms energy: -150.310255 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -469.485282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.485282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.485282 (E_RNA) where: Base-Base interactions energy: -336.305 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.002 local terms energy: -133.608299 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -508.405360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.405360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.405360 (E_RNA) where: Base-Base interactions energy: -375.550 where: short stacking energy: -146.257 Base-Backbone interact. energy: -0.004 local terms energy: -132.850861 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -486.761395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.761395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.761395 (E_RNA) where: Base-Base interactions energy: -362.972 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.002 local terms energy: -123.786792 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -434.146630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.146630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.146630 (E_RNA) where: Base-Base interactions energy: -319.658 where: short stacking energy: -118.879 Base-Backbone interact. energy: -0.093 local terms energy: -114.799061 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -405.394406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.394406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.394406 (E_RNA) where: Base-Base interactions energy: -274.449 where: short stacking energy: -99.065 Base-Backbone interact. energy: -0.056 local terms energy: -130.889368 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -535.829029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.829029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829029 (E_RNA) where: Base-Base interactions energy: -391.279 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.122 local terms energy: -144.566180 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -533.685507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.685507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.685507 (E_RNA) where: Base-Base interactions energy: -387.260 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.001 local terms energy: -147.334136 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -521.117148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.117148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.117148 (E_RNA) where: Base-Base interactions energy: -372.694 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.005 local terms energy: -148.418521 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -524.144376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.144376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.144376 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.000 local terms energy: -140.510628 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -520.226340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.226340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.226340 (E_RNA) where: Base-Base interactions energy: -368.223 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.002 local terms energy: -152.001438 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -485.802120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.802120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.802120 (E_RNA) where: Base-Base interactions energy: -355.437 where: short stacking energy: -135.184 Base-Backbone interact. energy: -0.011 local terms energy: -132.638198 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -499.803389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.803389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.803389 (E_RNA) where: Base-Base interactions energy: -364.294 where: short stacking energy: -140.879 Base-Backbone interact. energy: -0.214 local terms energy: -135.295343 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -480.464146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.464146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.464146 (E_RNA) where: Base-Base interactions energy: -343.485 where: short stacking energy: -132.527 Base-Backbone interact. energy: 0.516 local terms energy: -137.495589 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -403.185040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.185040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.185040 (E_RNA) where: Base-Base interactions energy: -288.518 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.818 local terms energy: -115.700774 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -30.841 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -397.253861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.253861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.253861 (E_RNA) where: Base-Base interactions energy: -293.357 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.097 local terms energy: -103.799818 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -544.182071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.182071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.182071 (E_RNA) where: Base-Base interactions energy: -398.469 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.000 local terms energy: -145.712675 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -46.868 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: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -542.267273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.267273 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.002 local terms energy: -153.389140 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -522.072342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.072342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.072342 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -144.925 Base-Backbone interact. energy: -0.004 local terms energy: -143.332795 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -43.356 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: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -519.869752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.869752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.869752 (E_RNA) where: Base-Base interactions energy: -376.974 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.002 local terms energy: -142.893633 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -515.678397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.678397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.678397 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.002 local terms energy: -143.334267 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -520.460080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.460080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.460080 (E_RNA) where: Base-Base interactions energy: -379.574 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.412 local terms energy: -140.473997 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.870 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -476.456566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.456566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.456566 (E_RNA) where: Base-Base interactions energy: -355.363 where: short stacking energy: -130.227 Base-Backbone interact. energy: -0.010 local terms energy: -124.670838 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -491.750583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.750583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.750583 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -134.503 Base-Backbone interact. energy: 0.170 local terms energy: -131.142440 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -471.479089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.479089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.479089 (E_RNA) where: Base-Base interactions energy: -352.307 where: short stacking energy: -130.544 Base-Backbone interact. energy: -0.285 local terms energy: -118.887612 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -369.210718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.210718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.210718 (E_RNA) where: Base-Base interactions energy: -257.531 where: short stacking energy: -102.919 Base-Backbone interact. energy: -0.450 local terms energy: -111.229685 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -544.720868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.720868 (E_RNA) where: Base-Base interactions energy: -393.051 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.001 local terms energy: -151.669094 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -538.121814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.121814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.121814 (E_RNA) where: Base-Base interactions energy: -384.204 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.008 local terms energy: -154.172749 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -526.254119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.254119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.254119 (E_RNA) where: Base-Base interactions energy: -383.262 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.290 local terms energy: -142.701963 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -519.159560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.159560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.159560 (E_RNA) where: Base-Base interactions energy: -380.056 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.126 local terms energy: -138.977404 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -43.458 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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -506.516474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.516474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.516474 (E_RNA) where: Base-Base interactions energy: -377.204 where: short stacking energy: -150.123 Base-Backbone interact. energy: -0.002 local terms energy: -129.311189 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -45.407 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -508.364845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.364845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.364845 (E_RNA) where: Base-Base interactions energy: -369.317 where: short stacking energy: -144.897 Base-Backbone interact. energy: -0.068 local terms energy: -139.448272 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -504.425150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.425150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.425150 (E_RNA) where: Base-Base interactions energy: -368.966 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.002 local terms energy: -135.456704 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -461.691639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.691639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.691639 (E_RNA) where: Base-Base interactions energy: -332.938 where: short stacking energy: -126.970 Base-Backbone interact. energy: -0.325 local terms energy: -128.453158 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -463.882336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.882336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.882336 (E_RNA) where: Base-Base interactions energy: -345.285 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.044 local terms energy: -118.554169 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -21.070 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: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -424.912285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.912285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.912285 (E_RNA) where: Base-Base interactions energy: -303.913 where: short stacking energy: -119.752 Base-Backbone interact. energy: -0.069 local terms energy: -120.930768 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -544.795464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.795464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.795464 (E_RNA) where: Base-Base interactions energy: -393.269 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.041 local terms energy: -151.485074 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -532.035362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.035362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.035362 (E_RNA) where: Base-Base interactions energy: -379.499 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.217 local terms energy: -152.320008 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -529.404908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.404908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.404908 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.316 local terms energy: -152.115801 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -522.712653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.712653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.712653 (E_RNA) where: Base-Base interactions energy: -375.072 where: short stacking energy: -144.370 Base-Backbone interact. energy: -0.593 local terms energy: -147.048249 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -508.385837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.385837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.385837 (E_RNA) where: Base-Base interactions energy: -371.425 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.002 local terms energy: -136.958379 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -43.287 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: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -495.220080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.220080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.220080 (E_RNA) where: Base-Base interactions energy: -364.381 where: short stacking energy: -135.945 Base-Backbone interact. energy: -0.379 local terms energy: -130.460526 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -462.240629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.240629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.240629 (E_RNA) where: Base-Base interactions energy: -323.006 where: short stacking energy: -126.567 Base-Backbone interact. energy: -0.369 local terms energy: -138.865486 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -496.986267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.986267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.986267 (E_RNA) where: Base-Base interactions energy: -360.929 where: short stacking energy: -142.603 Base-Backbone interact. energy: -0.001 local terms energy: -136.056444 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -479.033492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.033492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.033492 (E_RNA) where: Base-Base interactions energy: -361.467 where: short stacking energy: -132.313 Base-Backbone interact. energy: -0.006 local terms energy: -117.560653 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -447.091920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.091920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.091920 (E_RNA) where: Base-Base interactions energy: -323.281 where: short stacking energy: -129.240 Base-Backbone interact. energy: -0.431 local terms energy: -123.379448 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -540.348853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.348853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.348853 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.000 local terms energy: -147.443034 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -534.526166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.526166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526166 (E_RNA) where: Base-Base interactions energy: -394.873 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.124 local terms energy: -141.180886 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -45.259 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: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -530.364870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.364870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.364870 (E_RNA) where: Base-Base interactions energy: -383.940 where: short stacking energy: -146.094 Base-Backbone interact. energy: -0.002 local terms energy: -146.422396 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.419 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: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -526.067499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.067499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.067499 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.239 local terms energy: -144.701290 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -515.762734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.762734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.762734 (E_RNA) where: Base-Base interactions energy: -368.822 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.002 local terms energy: -147.198748 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -501.270246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.270246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.270246 (E_RNA) where: Base-Base interactions energy: -382.074 where: short stacking energy: -148.520 Base-Backbone interact. energy: -0.030 local terms energy: -119.165917 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -487.945553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.945553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.945553 (E_RNA) where: Base-Base interactions energy: -359.721 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.005 local terms energy: -128.219379 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -39.779 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -456.297806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.297806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.297806 (E_RNA) where: Base-Base interactions energy: -333.829 where: short stacking energy: -130.756 Base-Backbone interact. energy: -0.050 local terms energy: -122.417951 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -16.321 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -475.167753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.167753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.167753 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -134.204 Base-Backbone interact. energy: -0.001 local terms energy: -131.032673 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -426.595230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.595230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.595230 (E_RNA) where: Base-Base interactions energy: -297.779 where: short stacking energy: -112.839 Base-Backbone interact. energy: -0.061 local terms energy: -128.755131 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -547.363365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.363365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.363365 (E_RNA) where: Base-Base interactions energy: -393.385 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.000 local terms energy: -153.978023 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -529.103298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.103298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.103298 (E_RNA) where: Base-Base interactions energy: -388.114 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.000 local terms energy: -141.345408 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -521.472038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.472038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.472038 (E_RNA) where: Base-Base interactions energy: -379.079 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.123 local terms energy: -142.270698 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -522.958723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.958723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.958723 (E_RNA) where: Base-Base interactions energy: -386.315 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.295 local terms energy: -136.348641 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -44.989 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -515.388243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.388243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.388243 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.000 local terms energy: -142.332081 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -502.675882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.675882 (E_RNA) where: Base-Base interactions energy: -369.587 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.053 local terms energy: -133.035316 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -44.512 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -501.590613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.590613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.590613 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -139.430 Base-Backbone interact. energy: -0.000 local terms energy: -131.536856 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -493.894406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.894406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.894406 (E_RNA) where: Base-Base interactions energy: -354.662 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.048 local terms energy: -139.183977 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -467.347988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.347988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.347988 (E_RNA) where: Base-Base interactions energy: -343.857 where: short stacking energy: -125.080 Base-Backbone interact. energy: 2.318 local terms energy: -125.912452 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -417.767003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.767003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.767003 (E_RNA) where: Base-Base interactions energy: -293.955 where: short stacking energy: -116.992 Base-Backbone interact. energy: 0.387 local terms energy: -124.199462 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -25.096 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: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -544.389931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.389931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.389931 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.000 local terms energy: -152.507205 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -534.970996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.970996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.970996 (E_RNA) where: Base-Base interactions energy: -387.607 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.320 local terms energy: -147.043413 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -45.146 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: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -532.131790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.131790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.131790 (E_RNA) where: Base-Base interactions energy: -386.377 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.000 local terms energy: -146.278798 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -522.556672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.556672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.556672 (E_RNA) where: Base-Base interactions energy: -379.286 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.042 local terms energy: -143.228758 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -526.575137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.575137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.575137 (E_RNA) where: Base-Base interactions energy: -381.361 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.001 local terms energy: -145.213877 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -42.290 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -500.177110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.177110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.177110 (E_RNA) where: Base-Base interactions energy: -369.168 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.002 local terms energy: -131.007252 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -505.160282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.160282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.160282 (E_RNA) where: Base-Base interactions energy: -371.731 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.006 local terms energy: -133.423266 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -453.508609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.508609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.508609 (E_RNA) where: Base-Base interactions energy: -327.684 where: short stacking energy: -125.062 Base-Backbone interact. energy: -0.141 local terms energy: -125.683780 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -445.905794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.905794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.905794 (E_RNA) where: Base-Base interactions energy: -321.220 where: short stacking energy: -121.864 Base-Backbone interact. energy: -0.910 local terms energy: -124.685497 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -427.260389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.260389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.260389 (E_RNA) where: Base-Base interactions energy: -327.545 where: short stacking energy: -125.815 Base-Backbone interact. energy: -0.002 local terms energy: -99.714263 where: bonds (distance) C4'-P energy: -3.783 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -35.641 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: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -537.270117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.270117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.270117 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -149.390 Base-Backbone interact. energy: -0.001 local terms energy: -145.738411 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -530.706525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.706525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.706525 (E_RNA) where: Base-Base interactions energy: -391.283 where: short stacking energy: -147.645 Base-Backbone interact. energy: -0.003 local terms energy: -140.957417 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -526.347770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.347770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.347770 (E_RNA) where: Base-Base interactions energy: -372.368 where: short stacking energy: -140.381 Base-Backbone interact. energy: -0.001 local terms energy: -153.979004 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -514.301208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.301208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.301208 (E_RNA) where: Base-Base interactions energy: -376.860 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.595 local terms energy: -136.846181 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -514.129299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.129299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.129299 (E_RNA) where: Base-Base interactions energy: -372.444 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.002 local terms energy: -141.683351 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -506.306892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.306892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.306892 (E_RNA) where: Base-Base interactions energy: -367.975 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.007 local terms energy: -138.325567 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -478.966934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.966934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.966934 (E_RNA) where: Base-Base interactions energy: -359.009 where: short stacking energy: -142.126 Base-Backbone interact. energy: -0.007 local terms energy: -119.950841 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -440.404214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.404214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.404214 (E_RNA) where: Base-Base interactions energy: -321.888 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.167 local terms energy: -118.474529 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -457.051997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.051997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.051997 (E_RNA) where: Base-Base interactions energy: -339.528 where: short stacking energy: -125.657 Base-Backbone interact. energy: -0.093 local terms energy: -117.430479 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -39.440 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: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -446.813308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.813308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.813308 (E_RNA) where: Base-Base interactions energy: -315.076 where: short stacking energy: -124.653 Base-Backbone interact. energy: -0.689 local terms energy: -131.048367 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -535.745738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.745738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.745738 (E_RNA) where: Base-Base interactions energy: -386.685 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.238 local terms energy: -149.543320 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -532.345000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.345000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.345000 (E_RNA) where: Base-Base interactions energy: -384.433 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.291 local terms energy: -147.908919 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -523.533635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.533635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.533635 (E_RNA) where: Base-Base interactions energy: -377.891 where: short stacking energy: -141.846 Base-Backbone interact. energy: -0.004 local terms energy: -145.638009 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -525.042893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.042893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.042893 (E_RNA) where: Base-Base interactions energy: -382.232 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.001 local terms energy: -142.809683 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -501.393219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.393219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.393219 (E_RNA) where: Base-Base interactions energy: -369.213 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.175 local terms energy: -132.005994 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -508.927695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.927695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.927695 (E_RNA) where: Base-Base interactions energy: -368.883 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.001 local terms energy: -140.043198 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -477.201091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.201091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.201091 (E_RNA) where: Base-Base interactions energy: -343.802 where: short stacking energy: -142.369 Base-Backbone interact. energy: -0.003 local terms energy: -133.395864 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -467.631313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.631313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.631313 (E_RNA) where: Base-Base interactions energy: -344.311 where: short stacking energy: -132.779 Base-Backbone interact. energy: -0.007 local terms energy: -123.313624 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -478.776313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.776313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.776313 (E_RNA) where: Base-Base interactions energy: -349.092 where: short stacking energy: -135.501 Base-Backbone interact. energy: -0.004 local terms energy: -130.365140 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -406.327089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.327089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.327089 (E_RNA) where: Base-Base interactions energy: -290.942 where: short stacking energy: -111.807 Base-Backbone interact. energy: -0.016 local terms energy: -115.369134 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -532.398813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.398813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.398813 (E_RNA) where: Base-Base interactions energy: -387.372 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.001 local terms energy: -148.046066 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -537.466403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.466403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.466403 (E_RNA) where: Base-Base interactions energy: -388.946 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.001 local terms energy: -148.520036 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -44.869 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -533.578567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.578567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.578567 (E_RNA) where: Base-Base interactions energy: -388.839 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.001 local terms energy: -144.738881 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -510.875385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.875385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.875385 (E_RNA) where: Base-Base interactions energy: -376.807 where: short stacking energy: -142.539 Base-Backbone interact. energy: -0.001 local terms energy: -134.067353 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -512.084351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.084351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.084351 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -145.115 Base-Backbone interact. energy: -0.290 local terms energy: -137.072674 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -518.837739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.837739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.837739 (E_RNA) where: Base-Base interactions energy: -383.133 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.000 local terms energy: -135.704164 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -480.263389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.263389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.263389 (E_RNA) where: Base-Base interactions energy: -352.088 where: short stacking energy: -137.585 Base-Backbone interact. energy: -0.026 local terms energy: -128.446721 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -484.771419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.771419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.771419 (E_RNA) where: Base-Base interactions energy: -353.657 where: short stacking energy: -134.812 Base-Backbone interact. energy: -0.496 local terms energy: -131.340162 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -442.731030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.731030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.731030 (E_RNA) where: Base-Base interactions energy: -325.679 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.142 local terms energy: -116.909893 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -38.573 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: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -449.020627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.020627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.020627 (E_RNA) where: Base-Base interactions energy: -326.278 where: short stacking energy: -122.024 Base-Backbone interact. energy: -0.020 local terms energy: -122.723112 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -543.058438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.058438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.058438 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.157 local terms energy: -151.065453 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -529.950786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.950786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.950786 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.004 local terms energy: -138.774779 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -529.798861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.798861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.798861 (E_RNA) where: Base-Base interactions energy: -378.069 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.123 local terms energy: -151.607005 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -528.754159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.754159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.754159 (E_RNA) where: Base-Base interactions energy: -382.418 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.001 local terms energy: -148.116132 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -508.807740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.807740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.807740 (E_RNA) where: Base-Base interactions energy: -365.773 where: short stacking energy: -141.569 Base-Backbone interact. energy: -0.001 local terms energy: -143.034362 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -510.735204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.735204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.735204 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.001 local terms energy: -133.904250 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -499.975858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.975858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.975858 (E_RNA) where: Base-Base interactions energy: -371.080 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.002 local terms energy: -128.893104 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -479.196064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.196064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.196064 (E_RNA) where: Base-Base interactions energy: -358.008 where: short stacking energy: -134.984 Base-Backbone interact. energy: -0.001 local terms energy: -123.110938 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -440.560639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.560639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.560639 (E_RNA) where: Base-Base interactions energy: -328.327 where: short stacking energy: -125.465 Base-Backbone interact. energy: -0.030 local terms energy: -112.203888 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -426.688690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.688690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.688690 (E_RNA) where: Base-Base interactions energy: -310.239 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.012 local terms energy: -116.436910 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -539.567019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.567019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.567019 (E_RNA) where: Base-Base interactions energy: -394.455 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.361 local terms energy: -144.750785 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -534.842124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.842124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842124 (E_RNA) where: Base-Base interactions energy: -386.161 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.045 local terms energy: -148.635956 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -532.822220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.822220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.822220 (E_RNA) where: Base-Base interactions energy: -385.610 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.001 local terms energy: -147.210680 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.598 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -527.415213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.415213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.415213 (E_RNA) where: Base-Base interactions energy: -380.662 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.240 local terms energy: -146.514038 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -514.449933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.449933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.449933 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.003 local terms energy: -136.275889 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -510.136712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.136712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.136712 (E_RNA) where: Base-Base interactions energy: -371.685 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.001 local terms energy: -138.450801 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -498.109287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.109287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.109287 (E_RNA) where: Base-Base interactions energy: -364.392 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.156 local terms energy: -133.560712 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -501.173340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.173340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.173340 (E_RNA) where: Base-Base interactions energy: -374.410 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.002 local terms energy: -128.636837 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -42.246 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: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -442.510552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.510552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.510552 (E_RNA) where: Base-Base interactions energy: -316.626 where: short stacking energy: -112.062 Base-Backbone interact. energy: 1.369 local terms energy: -127.253642 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -425.095599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.095599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.095599 (E_RNA) where: Base-Base interactions energy: -309.811 where: short stacking energy: -120.225 Base-Backbone interact. energy: -1.153 local terms energy: -114.132559 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -548.881180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.881180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.881180 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.002 local terms energy: -151.366693 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -531.395506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.395506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.395506 (E_RNA) where: Base-Base interactions energy: -390.099 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.020 local terms energy: -141.283813 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -521.851388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.851388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.851388 (E_RNA) where: Base-Base interactions energy: -378.984 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.001 local terms energy: -142.866523 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -534.333361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.333361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.333361 (E_RNA) where: Base-Base interactions energy: -384.552 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.001 local terms energy: -149.781178 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -514.304986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.304986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.304986 (E_RNA) where: Base-Base interactions energy: -379.261 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.004 local terms energy: -135.040175 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -42.433 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: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -506.590067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.590067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.590067 (E_RNA) where: Base-Base interactions energy: -374.557 where: short stacking energy: -143.407 Base-Backbone interact. energy: -0.001 local terms energy: -132.031957 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -494.062203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.062203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.062203 (E_RNA) where: Base-Base interactions energy: -365.750 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.044 local terms energy: -128.819107 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -471.585233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.585233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.585233 (E_RNA) where: Base-Base interactions energy: -342.180 where: short stacking energy: -128.302 Base-Backbone interact. energy: -0.098 local terms energy: -129.306984 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -457.787615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.787615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.787615 (E_RNA) where: Base-Base interactions energy: -327.675 where: short stacking energy: -124.860 Base-Backbone interact. energy: -0.007 local terms energy: -130.105093 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -445.543073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.543073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.543073 (E_RNA) where: Base-Base interactions energy: -321.416 where: short stacking energy: -119.968 Base-Backbone interact. energy: -0.019 local terms energy: -124.108801 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -541.041582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.041582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.041582 (E_RNA) where: Base-Base interactions energy: -391.496 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.001 local terms energy: -149.545078 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -45.769 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -531.838957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.838957 (E_RNA) where: Base-Base interactions energy: -384.898 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.001 local terms energy: -147.712964 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -517.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.709608 (E_RNA) where: Base-Base interactions energy: -374.063 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.290 local terms energy: -143.357021 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -517.377185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.377185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.377185 (E_RNA) where: Base-Base interactions energy: -385.391 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.041 local terms energy: -131.944538 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -509.804590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.804590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.804590 (E_RNA) where: Base-Base interactions energy: -376.204 where: short stacking energy: -141.327 Base-Backbone interact. energy: -0.281 local terms energy: -133.319813 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -496.401719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.401719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.401719 (E_RNA) where: Base-Base interactions energy: -368.698 where: short stacking energy: -132.930 Base-Backbone interact. energy: -0.004 local terms energy: -129.442206 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -500.214019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.214019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.214019 (E_RNA) where: Base-Base interactions energy: -374.178 where: short stacking energy: -140.798 Base-Backbone interact. energy: -0.172 local terms energy: -125.868265 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -478.141518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.141518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.141518 (E_RNA) where: Base-Base interactions energy: -350.295 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.001 local terms energy: -127.844804 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -40.089 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: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -453.985672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.985672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.985672 (E_RNA) where: Base-Base interactions energy: -320.170 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.237 local terms energy: -133.579072 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -35.956 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: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -439.666922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.666922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.666922 (E_RNA) where: Base-Base interactions energy: -324.560 where: short stacking energy: -122.095 Base-Backbone interact. energy: -0.014 local terms energy: -115.093355 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -536.511338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.511338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.511338 (E_RNA) where: Base-Base interactions energy: -398.544 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.001 local terms energy: -137.966467 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -46.415 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -528.426133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.426133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.426133 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.001 local terms energy: -142.124424 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -529.174486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.174486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.174486 (E_RNA) where: Base-Base interactions energy: -378.432 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.000 local terms energy: -151.433329 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -532.620173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.620173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.620173 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -148.443 Base-Backbone interact. energy: -0.041 local terms energy: -148.128122 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -504.166038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.166038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.166038 (E_RNA) where: Base-Base interactions energy: -366.991 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.001 local terms energy: -137.174363 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -508.982105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.982105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.982105 (E_RNA) where: Base-Base interactions energy: -374.570 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.009 local terms energy: -134.403311 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -505.535324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.535324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.535324 (E_RNA) where: Base-Base interactions energy: -360.496 where: short stacking energy: -139.272 Base-Backbone interact. energy: -0.017 local terms energy: -145.021576 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -487.995209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.995209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.995209 (E_RNA) where: Base-Base interactions energy: -363.764 where: short stacking energy: -134.399 Base-Backbone interact. energy: -0.005 local terms energy: -124.875183 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -439.311294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.311294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.311294 (E_RNA) where: Base-Base interactions energy: -315.306 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.200 local terms energy: -123.805734 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -464.767155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.767155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.767155 (E_RNA) where: Base-Base interactions energy: -333.517 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.002 local terms energy: -131.247374 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -543.101661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.101661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101661 (E_RNA) where: Base-Base interactions energy: -391.604 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.129 local terms energy: -151.368491 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -529.377892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.377892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.377892 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.000 local terms energy: -135.505350 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -534.627063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.627063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.627063 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.010 local terms energy: -147.804518 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -44.672 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: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -501.086898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.086898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.086898 (E_RNA) where: Base-Base interactions energy: -368.964 where: short stacking energy: -139.404 Base-Backbone interact. energy: -0.001 local terms energy: -132.121860 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -524.998981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.998981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.998981 (E_RNA) where: Base-Base interactions energy: -385.416 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.001 local terms energy: -139.582371 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -42.824 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: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -513.807953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.807953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.807953 (E_RNA) where: Base-Base interactions energy: -376.622 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.002 local terms energy: -137.183702 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -498.335973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.335973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.335973 (E_RNA) where: Base-Base interactions energy: -356.957 where: short stacking energy: -133.034 Base-Backbone interact. energy: -0.422 local terms energy: -142.212325 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -480.834616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.834616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.834616 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -140.886 Base-Backbone interact. energy: -0.001 local terms energy: -116.711640 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -8.703 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -462.457322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.457322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.457322 (E_RNA) where: Base-Base interactions energy: -343.043 where: short stacking energy: -141.046 Base-Backbone interact. energy: -0.299 local terms energy: -119.115275 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -40.745 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -493.840236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.840236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.840236 (E_RNA) where: Base-Base interactions energy: -369.670 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.004 local terms energy: -124.166646 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -535.565117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.565117 (E_RNA) where: Base-Base interactions energy: -391.757 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.000 local terms energy: -143.808087 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -531.207895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.207895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.207895 (E_RNA) where: Base-Base interactions energy: -385.379 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.001 local terms energy: -145.827930 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -511.515240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.515240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.515240 (E_RNA) where: Base-Base interactions energy: -372.011 where: short stacking energy: -141.106 Base-Backbone interact. energy: -0.001 local terms energy: -139.503597 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -524.862372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.862372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.862372 (E_RNA) where: Base-Base interactions energy: -379.100 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.212 local terms energy: -147.440641 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -519.460438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.460438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.460438 (E_RNA) where: Base-Base interactions energy: -373.937 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.284 local terms energy: -145.403343 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -507.578866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.578866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.578866 (E_RNA) where: Base-Base interactions energy: -371.959 where: short stacking energy: -139.852 Base-Backbone interact. energy: -0.000 local terms energy: -135.619316 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -489.783867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.783867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.783867 (E_RNA) where: Base-Base interactions energy: -361.721 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.001 local terms energy: -128.410544 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -488.158878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.158878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.158878 (E_RNA) where: Base-Base interactions energy: -364.887 where: short stacking energy: -137.950 Base-Backbone interact. energy: -0.591 local terms energy: -122.681534 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -441.025199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.025199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.025199 (E_RNA) where: Base-Base interactions energy: -325.582 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.515 local terms energy: -114.962463 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -447.075278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.075278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.075278 (E_RNA) where: Base-Base interactions energy: -327.740 where: short stacking energy: -126.537 Base-Backbone interact. energy: 0.970 local terms energy: -120.305727 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -37.883 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -531.967487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.967487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.967487 (E_RNA) where: Base-Base interactions energy: -383.265 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.000 local terms energy: -148.798921 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -524.221134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.221134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.221134 (E_RNA) where: Base-Base interactions energy: -376.630 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.000 local terms energy: -147.590414 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -528.569329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.569329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.569329 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.001 local terms energy: -145.192065 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -45.613 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: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -524.580934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.580934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.580934 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.049 local terms energy: -137.249635 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -507.754844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.754844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.754844 (E_RNA) where: Base-Base interactions energy: -362.854 where: short stacking energy: -135.254 Base-Backbone interact. energy: -0.002 local terms energy: -144.899262 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -508.738596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.738596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.738596 (E_RNA) where: Base-Base interactions energy: -369.006 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.123 local terms energy: -139.610210 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -486.406473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.406473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.406473 (E_RNA) where: Base-Base interactions energy: -364.666 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.002 local terms energy: -121.738513 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -474.023176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.023176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.023176 (E_RNA) where: Base-Base interactions energy: -350.036 where: short stacking energy: -134.610 Base-Backbone interact. energy: -0.015 local terms energy: -123.971514 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -40.167 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -465.135784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.135784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.135784 (E_RNA) where: Base-Base interactions energy: -332.532 where: short stacking energy: -125.560 Base-Backbone interact. energy: -0.133 local terms energy: -132.470987 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -21.100 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: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -449.740772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.740772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.740772 (E_RNA) where: Base-Base interactions energy: -324.631 where: short stacking energy: -123.951 Base-Backbone interact. energy: 0.348 local terms energy: -125.457888 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -539.829017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.829017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.829017 (E_RNA) where: Base-Base interactions energy: -392.027 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.575 local terms energy: -147.916086 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -522.571597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.571597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.571597 (E_RNA) where: Base-Base interactions energy: -376.089 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.004 local terms energy: -146.478619 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.746 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -529.101725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.101725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.101725 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -147.600 Base-Backbone interact. energy: -0.001 local terms energy: -141.991590 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -513.509773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.509773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.509773 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.049 local terms energy: -141.638163 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -519.026809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.026809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.026809 (E_RNA) where: Base-Base interactions energy: -380.230 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.041 local terms energy: -138.755606 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -47.055 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: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -503.217197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.217197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.217197 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.001 local terms energy: -130.741574 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -481.179820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.179820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.179820 (E_RNA) where: Base-Base interactions energy: -362.844 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.008 local terms energy: -118.327033 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -492.679993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.679993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.679993 (E_RNA) where: Base-Base interactions energy: -358.538 where: short stacking energy: -134.001 Base-Backbone interact. energy: -0.281 local terms energy: -133.861305 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -477.197262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.197262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.197262 (E_RNA) where: Base-Base interactions energy: -347.451 where: short stacking energy: -131.064 Base-Backbone interact. energy: 0.082 local terms energy: -130.186692 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -467.576524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.576524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.576524 (E_RNA) where: Base-Base interactions energy: -343.016 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.003 local terms energy: -124.557937 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -39.824 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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -537.486873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.486873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.486873 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.290 local terms energy: -151.474523 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -536.155370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.155370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.155370 (E_RNA) where: Base-Base interactions energy: -384.876 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.001 local terms energy: -151.278465 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -523.156599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.156599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.156599 (E_RNA) where: Base-Base interactions energy: -368.336 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.003 local terms energy: -154.817955 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -522.690279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.690279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.690279 (E_RNA) where: Base-Base interactions energy: -376.534 where: short stacking energy: -143.745 Base-Backbone interact. energy: -0.529 local terms energy: -146.485470 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -508.734069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.734069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.734069 (E_RNA) where: Base-Base interactions energy: -374.692 where: short stacking energy: -145.641 Base-Backbone interact. energy: -0.033 local terms energy: -134.604413 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -507.429245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.429245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.429245 (E_RNA) where: Base-Base interactions energy: -380.595 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.000 local terms energy: -128.999090 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -504.560519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.560519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.560519 (E_RNA) where: Base-Base interactions energy: -371.567 where: short stacking energy: -143.543 Base-Backbone interact. energy: -0.123 local terms energy: -132.871056 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -44.580 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: 243 Temperature: 1.250000 Total energy: -461.086852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.086852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.086852 (E_RNA) where: Base-Base interactions energy: -340.175 where: short stacking energy: -124.669 Base-Backbone interact. energy: 0.793 local terms energy: -125.985582 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -471.001004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.001004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.001004 (E_RNA) where: Base-Base interactions energy: -353.173 where: short stacking energy: -133.730 Base-Backbone interact. energy: -0.007 local terms energy: -118.280395 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -478.907031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.907031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.907031 (E_RNA) where: Base-Base interactions energy: -346.384 where: short stacking energy: -133.595 Base-Backbone interact. energy: -0.214 local terms energy: -132.308849 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -38.826 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -542.828477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.828477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.828477 (E_RNA) where: Base-Base interactions energy: -389.581 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.284 local terms energy: -152.980870 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -534.761166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.761166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.761166 (E_RNA) where: Base-Base interactions energy: -384.082 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.000 local terms energy: -150.679314 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -526.837058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.837058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.837058 (E_RNA) where: Base-Base interactions energy: -380.917 where: short stacking energy: -149.119 Base-Backbone interact. energy: -0.000 local terms energy: -145.919142 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -519.482382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.482382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.482382 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.002 local terms energy: -145.232458 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -514.705643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.705643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.705643 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.002 local terms energy: -131.725034 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -526.664709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.664709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.664709 (E_RNA) where: Base-Base interactions energy: -384.570 where: short stacking energy: -145.886 Base-Backbone interact. energy: -0.001 local terms energy: -143.747302 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -488.190763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.190763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.190763 (E_RNA) where: Base-Base interactions energy: -352.816 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.001 local terms energy: -135.374659 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -484.101651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.101651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.101651 (E_RNA) where: Base-Base interactions energy: -362.759 where: short stacking energy: -130.316 Base-Backbone interact. energy: -0.007 local terms energy: -125.399604 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -461.295689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.295689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.295689 (E_RNA) where: Base-Base interactions energy: -337.092 where: short stacking energy: -131.367 Base-Backbone interact. energy: -0.010 local terms energy: -124.193747 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -482.507654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.507654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.507654 (E_RNA) where: Base-Base interactions energy: -360.441 where: short stacking energy: -138.985 Base-Backbone interact. energy: -0.006 local terms energy: -122.060942 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -536.761750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.761750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.761750 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.043 local terms energy: -141.744484 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -528.768413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.768413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.768413 (E_RNA) where: Base-Base interactions energy: -385.321 where: short stacking energy: -145.046 Base-Backbone interact. energy: -0.172 local terms energy: -143.275213 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -527.292546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.292546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.292546 (E_RNA) where: Base-Base interactions energy: -380.774 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.000 local terms energy: -146.653281 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -519.478983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.478983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.478983 (E_RNA) where: Base-Base interactions energy: -380.595 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.437 local terms energy: -138.447070 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -524.604352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.604352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.604352 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.280 local terms energy: -145.209783 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -507.499416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.499416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.499416 (E_RNA) where: Base-Base interactions energy: -372.779 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.001 local terms energy: -135.617449 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -480.070042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.070042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.070042 (E_RNA) where: Base-Base interactions energy: -348.434 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.240 local terms energy: -131.396025 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -489.050735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.050735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.050735 (E_RNA) where: Base-Base interactions energy: -359.048 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.123 local terms energy: -129.879465 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -468.457851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.457851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.457851 (E_RNA) where: Base-Base interactions energy: -346.109 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.006 local terms energy: -124.482134 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -439.226795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.226795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.226795 (E_RNA) where: Base-Base interactions energy: -327.038 where: short stacking energy: -122.739 Base-Backbone interact. energy: -0.036 local terms energy: -112.152833 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -541.369210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.369210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369210 (E_RNA) where: Base-Base interactions energy: -395.874 where: short stacking energy: -151.161 Base-Backbone interact. energy: -0.001 local terms energy: -145.494560 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -526.380485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.380485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.380485 (E_RNA) where: Base-Base interactions energy: -381.274 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.008 local terms energy: -145.097919 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -529.684150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.684150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.684150 (E_RNA) where: Base-Base interactions energy: -388.864 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.001 local terms energy: -141.993797 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -524.743396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.743396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.743396 (E_RNA) where: Base-Base interactions energy: -378.143 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.588 local terms energy: -147.442283 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -523.152524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.152524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.152524 (E_RNA) where: Base-Base interactions energy: -378.010 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.002 local terms energy: -145.140315 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -496.869809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.869809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.869809 (E_RNA) where: Base-Base interactions energy: -361.120 where: short stacking energy: -135.241 Base-Backbone interact. energy: -0.002 local terms energy: -136.336475 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -486.392476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.392476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.392476 (E_RNA) where: Base-Base interactions energy: -359.054 where: short stacking energy: -141.212 Base-Backbone interact. energy: -0.037 local terms energy: -127.301475 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -480.085053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.085053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.085053 (E_RNA) where: Base-Base interactions energy: -346.532 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.001 local terms energy: -133.552504 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -471.949848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.949848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.949848 (E_RNA) where: Base-Base interactions energy: -348.954 where: short stacking energy: -127.293 Base-Backbone interact. energy: 0.633 local terms energy: -123.628866 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -468.466566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.466566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.466566 (E_RNA) where: Base-Base interactions energy: -336.850 where: short stacking energy: -128.374 Base-Backbone interact. energy: -0.002 local terms energy: -132.805746 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -539.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.293749 (E_RNA) where: Base-Base interactions energy: -386.946 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.000 local terms energy: -152.347502 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -536.019204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.019204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.019204 (E_RNA) where: Base-Base interactions energy: -386.900 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.122 local terms energy: -148.996817 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -44.340 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -526.099257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.099257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.099257 (E_RNA) where: Base-Base interactions energy: -380.212 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.162 local terms energy: -145.725297 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -520.889926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.889926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.889926 (E_RNA) where: Base-Base interactions energy: -384.202 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.406 local terms energy: -136.281757 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -44.490 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -514.704064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.704064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.704064 (E_RNA) where: Base-Base interactions energy: -371.668 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.001 local terms energy: -143.035077 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -506.494653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.494653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.494653 (E_RNA) where: Base-Base interactions energy: -380.364 where: short stacking energy: -145.580 Base-Backbone interact. energy: -0.006 local terms energy: -126.124062 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -500.041296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.041296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.041296 (E_RNA) where: Base-Base interactions energy: -369.025 where: short stacking energy: -140.775 Base-Backbone interact. energy: -0.006 local terms energy: -131.307889 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -483.665263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.665263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.665263 (E_RNA) where: Base-Base interactions energy: -356.865 where: short stacking energy: -134.801 Base-Backbone interact. energy: -0.000 local terms energy: -126.799728 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -485.052328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.052328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.052328 (E_RNA) where: Base-Base interactions energy: -359.495 where: short stacking energy: -134.237 Base-Backbone interact. energy: -0.575 local terms energy: -124.982527 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -467.507303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.507303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.507303 (E_RNA) where: Base-Base interactions energy: -342.685 where: short stacking energy: -129.061 Base-Backbone interact. energy: -0.011 local terms energy: -125.647215 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -533.734157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.734157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.734157 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.002 local terms energy: -144.427253 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -534.904513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.904513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.904513 (E_RNA) where: Base-Base interactions energy: -390.289 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.001 local terms energy: -144.784145 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -518.677783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.677783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.677783 (E_RNA) where: Base-Base interactions energy: -375.931 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.168 local terms energy: -142.578941 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -514.999424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.999424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.999424 (E_RNA) where: Base-Base interactions energy: -375.481 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.002 local terms energy: -139.515969 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -43.607 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: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -520.113632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.113632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.113632 (E_RNA) where: Base-Base interactions energy: -368.925 where: short stacking energy: -140.730 Base-Backbone interact. energy: -0.631 local terms energy: -150.558336 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -511.743855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.743855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.743855 (E_RNA) where: Base-Base interactions energy: -379.843 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.001 local terms energy: -131.899831 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -489.271824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.271824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.271824 (E_RNA) where: Base-Base interactions energy: -373.356 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.002 local terms energy: -115.913365 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -498.890562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.890562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.890562 (E_RNA) where: Base-Base interactions energy: -372.318 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.020 local terms energy: -126.552734 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -472.121754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.121754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.121754 (E_RNA) where: Base-Base interactions energy: -356.377 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.290 local terms energy: -115.634870 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -471.338504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.338504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.338504 (E_RNA) where: Base-Base interactions energy: -349.519 where: short stacking energy: -133.044 Base-Backbone interact. energy: -0.003 local terms energy: -121.816214 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -533.082671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.082671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.082671 (E_RNA) where: Base-Base interactions energy: -387.595 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.211 local terms energy: -145.276708 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -538.533209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.533209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.533209 (E_RNA) where: Base-Base interactions energy: -389.324 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.017 local terms energy: -149.192857 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -535.870012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.870012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.870012 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.322 local terms energy: -146.386109 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -516.170205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.170205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.170205 (E_RNA) where: Base-Base interactions energy: -374.427 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.187 local terms energy: -141.557124 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -506.100902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.100902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.100902 (E_RNA) where: Base-Base interactions energy: -379.286 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.008 local terms energy: -126.807168 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -514.553792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.553792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.553792 (E_RNA) where: Base-Base interactions energy: -377.985 where: short stacking energy: -140.086 Base-Backbone interact. energy: -0.122 local terms energy: -136.446344 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -45.296 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: 249 Temperature: 1.200000 Total energy: -486.682109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.682109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.682109 (E_RNA) where: Base-Base interactions energy: -349.851 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.018 local terms energy: -136.813405 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -493.350189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.350189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.350189 (E_RNA) where: Base-Base interactions energy: -370.370 where: short stacking energy: -142.731 Base-Backbone interact. energy: -0.241 local terms energy: -123.492191 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -474.034006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.034006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.034006 (E_RNA) where: Base-Base interactions energy: -349.301 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.214 local terms energy: -124.518834 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -462.865581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.865581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.865581 (E_RNA) where: Base-Base interactions energy: -341.998 where: short stacking energy: -130.125 Base-Backbone interact. energy: -0.001 local terms energy: -120.969997 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -16.942 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: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -542.507265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.507265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.507265 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.001 local terms energy: -147.022776 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -45.749 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: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -531.113329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.113329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.113329 (E_RNA) where: Base-Base interactions energy: -383.573 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.413 local terms energy: -147.126716 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -528.768458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.768458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.768458 (E_RNA) where: Base-Base interactions energy: -382.453 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.002 local terms energy: -146.920492 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -515.489182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.489182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.489182 (E_RNA) where: Base-Base interactions energy: -372.330 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.006 local terms energy: -143.153715 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -44.357 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: 250 Temperature: 1.100000 Total energy: -512.626103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.626103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.626103 (E_RNA) where: Base-Base interactions energy: -372.340 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.011 local terms energy: -140.274902 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -497.083838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.083838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.083838 (E_RNA) where: Base-Base interactions energy: -365.416 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.001 local terms energy: -131.666280 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -43.407 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: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -505.969901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.969901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.969901 (E_RNA) where: Base-Base interactions energy: -367.813 where: short stacking energy: -139.024 Base-Backbone interact. energy: -0.002 local terms energy: -138.155363 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -485.477361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.477361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.477361 (E_RNA) where: Base-Base interactions energy: -358.995 where: short stacking energy: -142.993 Base-Backbone interact. energy: -0.002 local terms energy: -126.480159 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -42.197 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -487.266631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.266631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.266631 (E_RNA) where: Base-Base interactions energy: -361.488 where: short stacking energy: -136.996 Base-Backbone interact. energy: -0.023 local terms energy: -127.241449 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -21.578 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: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -473.842174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.842174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.842174 (E_RNA) where: Base-Base interactions energy: -339.942 where: short stacking energy: -135.036 Base-Backbone interact. energy: -0.354 local terms energy: -133.546871 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -538.954552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.954552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.954552 (E_RNA) where: Base-Base interactions energy: -388.185 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.007 local terms energy: -151.625394 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -537.091304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.091304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.091304 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.001 local terms energy: -143.742129 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -524.534971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.534971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.534971 (E_RNA) where: Base-Base interactions energy: -382.754 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.531 local terms energy: -141.249266 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -516.566303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.566303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.566303 (E_RNA) where: Base-Base interactions energy: -371.984 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.122 local terms energy: -144.460398 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -505.978795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.978795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.978795 (E_RNA) where: Base-Base interactions energy: -360.761 where: short stacking energy: -135.680 Base-Backbone interact. energy: -0.000 local terms energy: -145.217508 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -502.458700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.458700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.458700 (E_RNA) where: Base-Base interactions energy: -360.312 where: short stacking energy: -133.374 Base-Backbone interact. energy: -0.005 local terms energy: -142.141316 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -20.530 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: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -511.665933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.665933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.665933 (E_RNA) where: Base-Base interactions energy: -381.305 where: short stacking energy: -150.334 Base-Backbone interact. energy: -0.001 local terms energy: -130.359923 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -489.943085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.943085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.943085 (E_RNA) where: Base-Base interactions energy: -361.154 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.031 local terms energy: -128.758076 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -476.931865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.931865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.931865 (E_RNA) where: Base-Base interactions energy: -344.618 where: short stacking energy: -133.623 Base-Backbone interact. energy: -0.002 local terms energy: -132.314173 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -482.740765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.740765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.740765 (E_RNA) where: Base-Base interactions energy: -352.968 where: short stacking energy: -134.574 Base-Backbone interact. energy: -0.158 local terms energy: -129.614139 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -548.533430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.533430 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.003 local terms energy: -153.075194 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -534.025305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.025305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.025305 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.015 local terms energy: -147.135599 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -529.738047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.738047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.738047 (E_RNA) where: Base-Base interactions energy: -380.725 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.001 local terms energy: -149.012385 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -517.029855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.029855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.029855 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.001 local terms energy: -139.408444 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.259 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: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -514.099279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.099279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.099279 (E_RNA) where: Base-Base interactions energy: -371.923 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.001 local terms energy: -142.174998 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -43.200 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: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -513.985411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.985411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.985411 (E_RNA) where: Base-Base interactions energy: -376.887 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.576 local terms energy: -136.521575 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -500.790772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.790772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790772 (E_RNA) where: Base-Base interactions energy: -366.550 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.004 local terms energy: -134.237597 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -41.260 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -480.908381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.908381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.908381 (E_RNA) where: Base-Base interactions energy: -356.985 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.132 local terms energy: -125.505390 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -472.806334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.806334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.806334 (E_RNA) where: Base-Base interactions energy: -338.522 where: short stacking energy: -129.151 Base-Backbone interact. energy: -0.212 local terms energy: -134.072063 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -457.040020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.040020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.040020 (E_RNA) where: Base-Base interactions energy: -336.449 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.003 local terms energy: -120.588476 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -535.159471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159471 (E_RNA) where: Base-Base interactions energy: -384.770 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.590 local terms energy: -149.800080 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -538.447488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.447488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.447488 (E_RNA) where: Base-Base interactions energy: -390.296 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.001 local terms energy: -148.150886 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -523.697022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.697022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.697022 (E_RNA) where: Base-Base interactions energy: -383.636 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.000 local terms energy: -140.142513 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -510.977344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.977344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.977344 (E_RNA) where: Base-Base interactions energy: -367.020 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.244 local terms energy: -143.713131 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -24.075 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -511.599767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.599767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.599767 (E_RNA) where: Base-Base interactions energy: -370.761 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.001 local terms energy: -140.838235 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -43.989 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: 253 Temperature: 1.150000 Total energy: -503.409686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.409686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.409686 (E_RNA) where: Base-Base interactions energy: -372.927 where: short stacking energy: -141.855 Base-Backbone interact. energy: -0.041 local terms energy: -130.441252 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -496.548035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.548035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.548035 (E_RNA) where: Base-Base interactions energy: -368.836 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.330 local terms energy: -127.381770 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -486.227411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.227411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.227411 (E_RNA) where: Base-Base interactions energy: -354.394 where: short stacking energy: -134.786 Base-Backbone interact. energy: -0.010 local terms energy: -131.823630 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -470.656719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.656719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.656719 (E_RNA) where: Base-Base interactions energy: -345.084 where: short stacking energy: -133.297 Base-Backbone interact. energy: -1.350 local terms energy: -125.055827 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -428.772214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.772214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.772214 (E_RNA) where: Base-Base interactions energy: -311.730 where: short stacking energy: -119.247 Base-Backbone interact. energy: -0.323 local terms energy: -121.894798 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -534.576886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.576886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.576886 (E_RNA) where: Base-Base interactions energy: -387.276 where: short stacking energy: -144.594 Base-Backbone interact. energy: -0.045 local terms energy: -147.256382 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -531.380383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.380383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.380383 (E_RNA) where: Base-Base interactions energy: -384.748 where: short stacking energy: -145.750 Base-Backbone interact. energy: -0.001 local terms energy: -146.631515 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -527.844473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.844473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.844473 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.002 local terms energy: -135.527721 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -44.287 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: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -508.746792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.746792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.746792 (E_RNA) where: Base-Base interactions energy: -376.690 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.000 local terms energy: -132.056492 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -520.831853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.831853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.831853 (E_RNA) where: Base-Base interactions energy: -377.674 where: short stacking energy: -145.115 Base-Backbone interact. energy: -0.252 local terms energy: -142.905212 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.538 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -504.133811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.133811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.133811 (E_RNA) where: Base-Base interactions energy: -379.941 where: short stacking energy: -146.616 Base-Backbone interact. energy: -0.001 local terms energy: -124.192374 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -41.697 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: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -502.942313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.942313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.942313 (E_RNA) where: Base-Base interactions energy: -374.047 where: short stacking energy: -136.248 Base-Backbone interact. energy: -0.002 local terms energy: -128.892604 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -42.903 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: 254 Temperature: 1.250000 Total energy: -481.691411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.691411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.691411 (E_RNA) where: Base-Base interactions energy: -352.830 where: short stacking energy: -140.502 Base-Backbone interact. energy: -0.422 local terms energy: -128.439183 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -430.161536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.161536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.161536 (E_RNA) where: Base-Base interactions energy: -311.281 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.140 local terms energy: -118.785122 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -446.861519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.861519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.861519 (E_RNA) where: Base-Base interactions energy: -313.807 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.033 local terms energy: -133.021957 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -42.374 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: 255 Temperature: 0.900000 Total energy: -541.309065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.309065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.309065 (E_RNA) where: Base-Base interactions energy: -386.723 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.001 local terms energy: -154.585054 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -524.503620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.503620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.503620 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.125 local terms energy: -147.221921 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -516.519532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.519532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.519532 (E_RNA) where: Base-Base interactions energy: -377.466 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.001 local terms energy: -139.052405 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -44.868 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: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -516.447744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.447744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.447744 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.003 local terms energy: -140.200045 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -506.220918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.220918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.220918 (E_RNA) where: Base-Base interactions energy: -368.033 where: short stacking energy: -137.171 Base-Backbone interact. energy: -0.001 local terms energy: -138.186791 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -498.007549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.007549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.007549 (E_RNA) where: Base-Base interactions energy: -359.455 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.465 local terms energy: -138.087071 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -484.231755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.231755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.231755 (E_RNA) where: Base-Base interactions energy: -359.947 where: short stacking energy: -134.235 Base-Backbone interact. energy: -0.158 local terms energy: -124.126367 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -438.055872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.055872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.055872 (E_RNA) where: Base-Base interactions energy: -321.887 where: short stacking energy: -123.987 Base-Backbone interact. energy: -0.109 local terms energy: -116.059409 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -445.028361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.028361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.028361 (E_RNA) where: Base-Base interactions energy: -323.455 where: short stacking energy: -128.105 Base-Backbone interact. energy: -0.009 local terms energy: -121.565098 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -420.949421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.949421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.949421 (E_RNA) where: Base-Base interactions energy: -308.776 where: short stacking energy: -116.934 Base-Backbone interact. energy: -0.287 local terms energy: -111.885988 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -539.525168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.525168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.525168 (E_RNA) where: Base-Base interactions energy: -388.957 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.000 local terms energy: -150.568025 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -537.939011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.939011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.939011 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -151.922 Base-Backbone interact. energy: -0.000 local terms energy: -154.344971 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -523.128261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.128261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.128261 (E_RNA) where: Base-Base interactions energy: -381.983 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.007 local terms energy: -141.138280 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -523.741415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.741415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.741415 (E_RNA) where: Base-Base interactions energy: -377.564 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.001 local terms energy: -146.177009 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -510.873773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.873773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.873773 (E_RNA) where: Base-Base interactions energy: -377.490 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.400 local terms energy: -133.793085 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -500.640046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.640046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.640046 (E_RNA) where: Base-Base interactions energy: -378.206 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.001 local terms energy: -122.433378 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -488.025167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.025167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.025167 (E_RNA) where: Base-Base interactions energy: -355.955 where: short stacking energy: -136.104 Base-Backbone interact. energy: -0.048 local terms energy: -133.503053 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -490.247946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.247946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.247946 (E_RNA) where: Base-Base interactions energy: -359.836 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.005 local terms energy: -130.406627 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -430.216320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.216320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.216320 (E_RNA) where: Base-Base interactions energy: -318.795 where: short stacking energy: -120.520 Base-Backbone interact. energy: -0.167 local terms energy: -111.254393 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -457.567876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.567876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.567876 (E_RNA) where: Base-Base interactions energy: -335.018 where: short stacking energy: -130.591 Base-Backbone interact. energy: -0.001 local terms energy: -123.005554 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -533.331255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.331255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.331255 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -139.925 Base-Backbone interact. energy: 0.856 local terms energy: -159.637659 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -530.366378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.366378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.366378 (E_RNA) where: Base-Base interactions energy: -380.988 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.003 local terms energy: -149.375852 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -533.290600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.290600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.290600 (E_RNA) where: Base-Base interactions energy: -390.109 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.001 local terms energy: -143.180420 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.656 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: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -531.301107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.301107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.301107 (E_RNA) where: Base-Base interactions energy: -385.190 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.455 local terms energy: -146.147728 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -510.366235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.366235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.366235 (E_RNA) where: Base-Base interactions energy: -376.826 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.158 local terms energy: -133.382317 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -42.053 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: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -505.217463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.217463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.217463 (E_RNA) where: Base-Base interactions energy: -362.570 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.002 local terms energy: -142.645766 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -42.816 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -500.356660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.356660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.356660 (E_RNA) where: Base-Base interactions energy: -364.181 where: short stacking energy: -141.750 Base-Backbone interact. energy: -0.241 local terms energy: -136.235951 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -451.669746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.669746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.669746 (E_RNA) where: Base-Base interactions energy: -331.751 where: short stacking energy: -121.340 Base-Backbone interact. energy: -0.395 local terms energy: -119.524065 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -482.526879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.526879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.526879 (E_RNA) where: Base-Base interactions energy: -350.162 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.003 local terms energy: -132.361061 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -483.022591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.022591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.022591 (E_RNA) where: Base-Base interactions energy: -363.994 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.002 local terms energy: -119.026895 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -541.225540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.225540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.225540 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.005 local terms energy: -146.086070 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -519.570992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.570992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.570992 (E_RNA) where: Base-Base interactions energy: -379.150 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.001 local terms energy: -140.419090 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -525.176573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.176573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.176573 (E_RNA) where: Base-Base interactions energy: -385.733 where: short stacking energy: -144.815 Base-Backbone interact. energy: -0.786 local terms energy: -139.230570 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -521.774437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.774437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.774437 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.161 local terms energy: -135.150731 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -513.372865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.372865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.372865 (E_RNA) where: Base-Base interactions energy: -368.563 where: short stacking energy: -143.931 Base-Backbone interact. energy: -0.122 local terms energy: -144.687697 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -43.252 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: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -515.519726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.519726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.519726 (E_RNA) where: Base-Base interactions energy: -373.367 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.123 local terms energy: -142.029337 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -484.054316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.054316 (E_RNA) where: Base-Base interactions energy: -362.883 where: short stacking energy: -138.423 Base-Backbone interact. energy: -0.043 local terms energy: -121.887098 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -455.441082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.441082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.441082 (E_RNA) where: Base-Base interactions energy: -337.201 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.082 local terms energy: -118.157498 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -465.672230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.672230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.672230 (E_RNA) where: Base-Base interactions energy: -338.247 where: short stacking energy: -128.458 Base-Backbone interact. energy: -0.002 local terms energy: -129.895298 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -440.323067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.323067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.323067 (E_RNA) where: Base-Base interactions energy: -311.651 where: short stacking energy: -114.886 Base-Backbone interact. energy: 1.026 local terms energy: -129.698617 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -38.122 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: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -542.833019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.833019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.833019 (E_RNA) where: Base-Base interactions energy: -388.620 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.000 local terms energy: -154.212664 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -534.987131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.987131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.987131 (E_RNA) where: Base-Base interactions energy: -378.912 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.041 local terms energy: -156.652135 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -522.718221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.718221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.718221 (E_RNA) where: Base-Base interactions energy: -374.664 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.576 local terms energy: -148.587557 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -524.600279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.600279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.600279 (E_RNA) where: Base-Base interactions energy: -379.886 where: short stacking energy: -143.660 Base-Backbone interact. energy: -0.001 local terms energy: -144.712916 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -510.135383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.135383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.135383 (E_RNA) where: Base-Base interactions energy: -367.723 where: short stacking energy: -141.023 Base-Backbone interact. energy: -0.001 local terms energy: -142.410814 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -508.868249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.868249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.868249 (E_RNA) where: Base-Base interactions energy: -365.176 where: short stacking energy: -143.742 Base-Backbone interact. energy: -0.604 local terms energy: -143.603282 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -489.207370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.207370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.207370 (E_RNA) where: Base-Base interactions energy: -352.811 where: short stacking energy: -132.438 Base-Backbone interact. energy: -0.009 local terms energy: -136.387571 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -39.428 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: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -450.911635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.911635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.911635 (E_RNA) where: Base-Base interactions energy: -324.659 where: short stacking energy: -123.951 Base-Backbone interact. energy: -0.261 local terms energy: -125.991026 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -480.411169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.411169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411169 (E_RNA) where: Base-Base interactions energy: -341.125 where: short stacking energy: -130.030 Base-Backbone interact. energy: -0.011 local terms energy: -139.274921 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -441.260006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.260006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.260006 (E_RNA) where: Base-Base interactions energy: -320.159 where: short stacking energy: -114.951 Base-Backbone interact. energy: -0.275 local terms energy: -120.826168 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -33.273 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: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -543.161420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.161420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.161420 (E_RNA) where: Base-Base interactions energy: -396.651 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.041 local terms energy: -146.468758 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -536.108478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.108478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.108478 (E_RNA) where: Base-Base interactions energy: -391.375 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.048 local terms energy: -145.258559 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -517.358935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.358935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.358935 (E_RNA) where: Base-Base interactions energy: -379.892 where: short stacking energy: -147.644 Base-Backbone interact. energy: -0.002 local terms energy: -137.464736 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -43.368 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: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -523.147596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.147596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.147596 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -143.321 Base-Backbone interact. energy: -0.001 local terms energy: -144.339052 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -43.696 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -516.667295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.667295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667295 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.007 local terms energy: -144.921715 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -45.979 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -490.760748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.760748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.760748 (E_RNA) where: Base-Base interactions energy: -362.902 where: short stacking energy: -135.719 Base-Backbone interact. energy: -0.000 local terms energy: -128.075259 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -494.764469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.764469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.764469 (E_RNA) where: Base-Base interactions energy: -372.790 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.160 local terms energy: -121.814939 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -469.409457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.409457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.409457 (E_RNA) where: Base-Base interactions energy: -341.457 where: short stacking energy: -132.715 Base-Backbone interact. energy: -0.002 local terms energy: -127.950152 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -40.796 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: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -480.750672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.750672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.750672 (E_RNA) where: Base-Base interactions energy: -352.209 where: short stacking energy: -135.843 Base-Backbone interact. energy: -0.001 local terms energy: -128.541043 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -441.406200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.406200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.406200 (E_RNA) where: Base-Base interactions energy: -317.699 where: short stacking energy: -122.499 Base-Backbone interact. energy: -0.047 local terms energy: -123.660927 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -538.929737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.929737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.929737 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.000 local terms energy: -152.513455 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -527.789843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.789843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.789843 (E_RNA) where: Base-Base interactions energy: -384.557 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.000 local terms energy: -143.232556 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -528.951473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.951473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.951473 (E_RNA) where: Base-Base interactions energy: -378.506 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.244 local terms energy: -150.201488 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -45.057 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: 261 Temperature: 1.050000 Total energy: -531.649214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.649214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.649214 (E_RNA) where: Base-Base interactions energy: -382.932 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.000 local terms energy: -148.716519 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -517.088333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.088333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.088333 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.008 local terms energy: -142.365903 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -490.711109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.711109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.711109 (E_RNA) where: Base-Base interactions energy: -364.990 where: short stacking energy: -137.867 Base-Backbone interact. energy: -0.017 local terms energy: -125.703564 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -503.921503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.921503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.921503 (E_RNA) where: Base-Base interactions energy: -367.103 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.003 local terms energy: -136.967095 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -495.045507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.045507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.045507 (E_RNA) where: Base-Base interactions energy: -376.326 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.003 local terms energy: -118.716286 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -459.168633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.168633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.168633 (E_RNA) where: Base-Base interactions energy: -335.697 where: short stacking energy: -123.325 Base-Backbone interact. energy: -0.630 local terms energy: -127.042085 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -435.928297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.928297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.928297 (E_RNA) where: Base-Base interactions energy: -314.240 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.414 local terms energy: -121.274358 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -541.174641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.174641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.174641 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.001 local terms energy: -150.505142 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -530.978270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.978270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.978270 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.001 local terms energy: -139.437062 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -523.520470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.520470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.520470 (E_RNA) where: Base-Base interactions energy: -381.061 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.000 local terms energy: -142.458898 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -43.268 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -522.312222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.312222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.312222 (E_RNA) where: Base-Base interactions energy: -377.973 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.243 local terms energy: -144.096955 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -505.561830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.561830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561830 (E_RNA) where: Base-Base interactions energy: -378.861 where: short stacking energy: -141.129 Base-Backbone interact. energy: -0.007 local terms energy: -126.693952 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -501.896250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.896250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.896250 (E_RNA) where: Base-Base interactions energy: -361.537 where: short stacking energy: -141.745 Base-Backbone interact. energy: -0.011 local terms energy: -140.347680 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -484.996838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.996838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.996838 (E_RNA) where: Base-Base interactions energy: -352.688 where: short stacking energy: -130.165 Base-Backbone interact. energy: -0.002 local terms energy: -132.307373 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -479.410836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.410836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.410836 (E_RNA) where: Base-Base interactions energy: -345.704 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.006 local terms energy: -133.700406 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -468.419757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.419757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.419757 (E_RNA) where: Base-Base interactions energy: -349.305 where: short stacking energy: -128.463 Base-Backbone interact. energy: 0.026 local terms energy: -119.482388 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -459.753877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.753877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.753877 (E_RNA) where: Base-Base interactions energy: -340.928 where: short stacking energy: -134.001 Base-Backbone interact. energy: -0.005 local terms energy: -118.820348 where: bonds (distance) C4'-P energy: -8.809 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -44.048 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: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -534.367853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.367853 (E_RNA) where: Base-Base interactions energy: -386.634 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.002 local terms energy: -147.732156 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -525.390556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.390556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.390556 (E_RNA) where: Base-Base interactions energy: -386.889 where: short stacking energy: -141.582 Base-Backbone interact. energy: -0.003 local terms energy: -138.498501 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -44.957 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -525.035611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.035611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.035611 (E_RNA) where: Base-Base interactions energy: -383.410 where: short stacking energy: -147.119 Base-Backbone interact. energy: -0.001 local terms energy: -145.886381 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -515.452397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.452397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.452397 (E_RNA) where: Base-Base interactions energy: -373.260 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.002 local terms energy: -142.189918 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -498.517057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.517057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.517057 (E_RNA) where: Base-Base interactions energy: -358.414 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.002 local terms energy: -140.100988 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -496.239357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.239357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.239357 (E_RNA) where: Base-Base interactions energy: -355.812 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.591 local terms energy: -139.836189 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -497.156146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.156146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.156146 (E_RNA) where: Base-Base interactions energy: -365.880 where: short stacking energy: -139.550 Base-Backbone interact. energy: -0.158 local terms energy: -131.118075 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -462.538469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.538469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.538469 (E_RNA) where: Base-Base interactions energy: -342.643 where: short stacking energy: -129.186 Base-Backbone interact. energy: -0.070 local terms energy: -120.588674 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -476.229379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.229379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.229379 (E_RNA) where: Base-Base interactions energy: -357.199 where: short stacking energy: -139.060 Base-Backbone interact. energy: -0.042 local terms energy: -119.094971 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -10.341 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -417.589990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.589990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.589990 (E_RNA) where: Base-Base interactions energy: -293.835 where: short stacking energy: -115.373 Base-Backbone interact. energy: -0.117 local terms energy: -123.638166 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -30.464 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: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -539.946437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.946437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.946437 (E_RNA) where: Base-Base interactions energy: -395.935 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.123 local terms energy: -143.888167 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -514.642658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.642658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.642658 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.128 local terms energy: -127.959905 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -524.356804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.356804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.356804 (E_RNA) where: Base-Base interactions energy: -390.516 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.003 local terms energy: -134.984759 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -516.587037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.587037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.587037 (E_RNA) where: Base-Base interactions energy: -378.051 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.008 local terms energy: -138.527408 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -519.285287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.285287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.285287 (E_RNA) where: Base-Base interactions energy: -376.437 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.006 local terms energy: -142.842772 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -495.845801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.845801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.845801 (E_RNA) where: Base-Base interactions energy: -356.525 where: short stacking energy: -135.974 Base-Backbone interact. energy: -0.001 local terms energy: -139.319803 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -510.549430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.549430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.549430 (E_RNA) where: Base-Base interactions energy: -364.706 where: short stacking energy: -138.675 Base-Backbone interact. energy: -0.000 local terms energy: -145.843100 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -441.896026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.896026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.896026 (E_RNA) where: Base-Base interactions energy: -320.045 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.165 local terms energy: -122.407328 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -466.162428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.162428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.162428 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -128.854 Base-Backbone interact. energy: -0.595 local terms energy: -123.033366 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -430.429333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.429333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.429333 (E_RNA) where: Base-Base interactions energy: -311.021 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.348 local terms energy: -119.060294 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -540.806749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.806749 (E_RNA) where: Base-Base interactions energy: -398.491 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.001 local terms energy: -142.314310 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -44.995 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -527.678058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.678058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.678058 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.041 local terms energy: -130.939378 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -525.562464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.562464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.562464 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.006 local terms energy: -131.951029 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -515.371240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.371240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.371240 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.000 local terms energy: -140.253667 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -42.353 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: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -513.891551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.891551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.891551 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.007 local terms energy: -132.278052 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -42.999 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -509.128436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.128436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.128436 (E_RNA) where: Base-Base interactions energy: -370.057 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.008 local terms energy: -139.063833 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -486.872136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.872136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.872136 (E_RNA) where: Base-Base interactions energy: -350.633 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.202 local terms energy: -136.037883 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -495.357343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.357343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.357343 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -141.959 Base-Backbone interact. energy: -0.018 local terms energy: -129.823700 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -473.567448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.567448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.567448 (E_RNA) where: Base-Base interactions energy: -347.708 where: short stacking energy: -136.197 Base-Backbone interact. energy: -0.088 local terms energy: -125.771593 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -418.729856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.729856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.729856 (E_RNA) where: Base-Base interactions energy: -300.339 where: short stacking energy: -118.139 Base-Backbone interact. energy: -0.257 local terms energy: -120.445863 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -541.974472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.974472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.974472 (E_RNA) where: Base-Base interactions energy: -389.531 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.156 local terms energy: -152.287211 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -536.698241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.698241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.698241 (E_RNA) where: Base-Base interactions energy: -386.153 where: short stacking energy: -148.825 Base-Backbone interact. energy: -0.156 local terms energy: -151.637894 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -514.153828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.153828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.153828 (E_RNA) where: Base-Base interactions energy: -384.276 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.280 local terms energy: -129.913813 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -514.447591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.447591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.447591 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.148 local terms energy: -139.366107 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -517.078626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.078626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.078626 (E_RNA) where: Base-Base interactions energy: -375.463 where: short stacking energy: -145.967 Base-Backbone interact. energy: -0.001 local terms energy: -141.615123 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -502.776418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.776418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.776418 (E_RNA) where: Base-Base interactions energy: -362.479 where: short stacking energy: -136.234 Base-Backbone interact. energy: -0.157 local terms energy: -140.140906 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -447.143159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.143159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.143159 (E_RNA) where: Base-Base interactions energy: -319.313 where: short stacking energy: -125.568 Base-Backbone interact. energy: 0.404 local terms energy: -128.234390 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -466.868673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.868673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.868673 (E_RNA) where: Base-Base interactions energy: -332.545 where: short stacking energy: -125.949 Base-Backbone interact. energy: -0.002 local terms energy: -134.322309 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -450.118656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.118656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.118656 (E_RNA) where: Base-Base interactions energy: -339.558 where: short stacking energy: -133.919 Base-Backbone interact. energy: -0.127 local terms energy: -111.937897 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -438.358658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.358658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.358658 (E_RNA) where: Base-Base interactions energy: -329.460 where: short stacking energy: -120.300 Base-Backbone interact. energy: -0.234 local terms energy: -109.633466 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -538.323242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.323242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323242 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.123 local terms energy: -148.977428 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -523.663941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.663941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.663941 (E_RNA) where: Base-Base interactions energy: -376.931 where: short stacking energy: -138.646 Base-Backbone interact. energy: -0.037 local terms energy: -148.078333 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -529.021095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.021095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.021095 (E_RNA) where: Base-Base interactions energy: -381.627 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.001 local terms energy: -147.392760 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -43.849 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: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -523.984757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.984757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.984757 (E_RNA) where: Base-Base interactions energy: -385.970 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.003 local terms energy: -138.012196 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -514.573098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.573098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.573098 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -141.116 Base-Backbone interact. energy: -0.123 local terms energy: -139.373081 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -483.415457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.415457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.415457 (E_RNA) where: Base-Base interactions energy: -354.800 where: short stacking energy: -133.384 Base-Backbone interact. energy: -0.240 local terms energy: -128.375017 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -489.475667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.475667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.475667 (E_RNA) where: Base-Base interactions energy: -361.372 where: short stacking energy: -133.789 Base-Backbone interact. energy: -0.004 local terms energy: -128.947056 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -487.466908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.466908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.466908 (E_RNA) where: Base-Base interactions energy: -357.005 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.003 local terms energy: -130.459006 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -453.545945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.545945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.545945 (E_RNA) where: Base-Base interactions energy: -325.659 where: short stacking energy: -125.387 Base-Backbone interact. energy: -0.011 local terms energy: -127.875493 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -430.375392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.375392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.375392 (E_RNA) where: Base-Base interactions energy: -322.172 where: short stacking energy: -124.606 Base-Backbone interact. energy: -0.131 local terms energy: -108.822363 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -548.851781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.851781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.851781 (E_RNA) where: Base-Base interactions energy: -396.131 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.290 local terms energy: -152.430119 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -522.306758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.306758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.306758 (E_RNA) where: Base-Base interactions energy: -376.516 where: short stacking energy: -137.783 Base-Backbone interact. energy: -0.001 local terms energy: -147.364927 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -45.236 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: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -537.446351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.446351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.446351 (E_RNA) where: Base-Base interactions energy: -387.726 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.001 local terms energy: -149.838975 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -524.515137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.515137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.515137 (E_RNA) where: Base-Base interactions energy: -384.106 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.122 local terms energy: -140.287242 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -520.655941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.655941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.655941 (E_RNA) where: Base-Base interactions energy: -390.449 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.001 local terms energy: -130.206563 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -504.558112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.558112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.558112 (E_RNA) where: Base-Base interactions energy: -359.325 where: short stacking energy: -144.785 Base-Backbone interact. energy: -0.000 local terms energy: -145.232619 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -483.912798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.912798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.912798 (E_RNA) where: Base-Base interactions energy: -360.676 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.599 local terms energy: -122.637368 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -494.271120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.271120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.271120 (E_RNA) where: Base-Base interactions energy: -361.955 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.006 local terms energy: -132.311030 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -475.107023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.107023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.107023 (E_RNA) where: Base-Base interactions energy: -342.680 where: short stacking energy: -127.153 Base-Backbone interact. energy: -0.006 local terms energy: -132.421125 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -438.499149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.499149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.499149 (E_RNA) where: Base-Base interactions energy: -322.579 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.022 local terms energy: -117.610340 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -547.160004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.160004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.160004 (E_RNA) where: Base-Base interactions energy: -399.997 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.001 local terms energy: -148.707215 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -532.368239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.368239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.368239 (E_RNA) where: Base-Base interactions energy: -379.573 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.000 local terms energy: -153.795181 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -530.174701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.174701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.174701 (E_RNA) where: Base-Base interactions energy: -381.327 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.006 local terms energy: -149.267592 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -522.739592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.739592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.739592 (E_RNA) where: Base-Base interactions energy: -379.779 where: short stacking energy: -148.367 Base-Backbone interact. energy: -0.006 local terms energy: -142.954196 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -525.768404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.768404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.768404 (E_RNA) where: Base-Base interactions energy: -389.591 where: short stacking energy: -154.590 Base-Backbone interact. energy: -0.001 local terms energy: -136.176049 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -502.851508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.851508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.851508 (E_RNA) where: Base-Base interactions energy: -363.252 where: short stacking energy: -141.419 Base-Backbone interact. energy: -0.011 local terms energy: -139.588829 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -501.232532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.232532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.232532 (E_RNA) where: Base-Base interactions energy: -358.965 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.001 local terms energy: -142.266909 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -480.437201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.437201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.437201 (E_RNA) where: Base-Base interactions energy: -343.774 where: short stacking energy: -127.724 Base-Backbone interact. energy: -0.074 local terms energy: -136.589189 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -471.515480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.515480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.515480 (E_RNA) where: Base-Base interactions energy: -345.839 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.006 local terms energy: -125.670532 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -428.401535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.401535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.401535 (E_RNA) where: Base-Base interactions energy: -307.526 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.468 local terms energy: -120.407571 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -535.045268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.045268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.045268 (E_RNA) where: Base-Base interactions energy: -383.440 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.000 local terms energy: -151.760752 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -531.571369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.571369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.571369 (E_RNA) where: Base-Base interactions energy: -383.867 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.007 local terms energy: -147.697169 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -44.988 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: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -538.316817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.316817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.316817 (E_RNA) where: Base-Base interactions energy: -392.258 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.002 local terms energy: -146.056662 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -521.835611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.835611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.835611 (E_RNA) where: Base-Base interactions energy: -373.303 where: short stacking energy: -143.291 Base-Backbone interact. energy: -0.019 local terms energy: -148.650044 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -505.096116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.096116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.096116 (E_RNA) where: Base-Base interactions energy: -379.574 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.137 local terms energy: -125.385482 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -518.041821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.041821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.041821 (E_RNA) where: Base-Base interactions energy: -377.268 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.008 local terms energy: -140.766380 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -486.131523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.131523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.131523 (E_RNA) where: Base-Base interactions energy: -352.074 where: short stacking energy: -142.590 Base-Backbone interact. energy: -0.008 local terms energy: -134.049349 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -488.928286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.928286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.928286 (E_RNA) where: Base-Base interactions energy: -355.264 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.001 local terms energy: -133.663159 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -394.633107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.633107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.633107 (E_RNA) where: Base-Base interactions energy: -305.147 where: short stacking energy: -105.684 Base-Backbone interact. energy: 1.586 local terms energy: -91.072661 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -461.122273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.122273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.122273 (E_RNA) where: Base-Base interactions energy: -347.302 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.470 local terms energy: -113.350336 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -539.729042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.729042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.729042 (E_RNA) where: Base-Base interactions energy: -392.162 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.001 local terms energy: -148.904860 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -533.606974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.606974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.606974 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.001 local terms energy: -144.770623 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -45.291 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: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -524.305969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.305969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.305969 (E_RNA) where: Base-Base interactions energy: -383.687 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.002 local terms energy: -140.616843 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -522.553407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.553407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.553407 (E_RNA) where: Base-Base interactions energy: -377.570 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.000 local terms energy: -144.983197 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -514.026014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.026014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.026014 (E_RNA) where: Base-Base interactions energy: -377.044 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.003 local terms energy: -137.460414 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -492.624548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.624548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.624548 (E_RNA) where: Base-Base interactions energy: -369.752 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.168 local terms energy: -122.788817 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -498.280372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.280372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.280372 (E_RNA) where: Base-Base interactions energy: -370.406 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.131 local terms energy: -127.743318 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -471.936559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.936559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.936559 (E_RNA) where: Base-Base interactions energy: -349.334 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.217 local terms energy: -122.399721 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -406.582257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.582257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.582257 (E_RNA) where: Base-Base interactions energy: -298.313 where: short stacking energy: -110.278 Base-Backbone interact. energy: -0.418 local terms energy: -107.851435 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -457.242008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.242008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.242008 (E_RNA) where: Base-Base interactions energy: -341.972 where: short stacking energy: -130.063 Base-Backbone interact. energy: -0.087 local terms energy: -115.183316 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -541.462555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.462555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.462555 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.002 local terms energy: -151.594899 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -532.379286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.379286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.379286 (E_RNA) where: Base-Base interactions energy: -388.690 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.000 local terms energy: -143.689400 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -529.386071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.386071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.386071 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.039 local terms energy: -146.126287 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -531.630664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.630664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.630664 (E_RNA) where: Base-Base interactions energy: -392.748 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.003 local terms energy: -138.879646 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -510.176246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.176246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.176246 (E_RNA) where: Base-Base interactions energy: -374.754 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.003 local terms energy: -136.129694 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -503.300622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.300622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.300622 (E_RNA) where: Base-Base interactions energy: -376.708 where: short stacking energy: -137.644 Base-Backbone interact. energy: -0.001 local terms energy: -128.870263 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -501.468775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.468775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.468775 (E_RNA) where: Base-Base interactions energy: -360.158 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.607 local terms energy: -140.703383 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -487.043788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.043788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.043788 (E_RNA) where: Base-Base interactions energy: -363.087 where: short stacking energy: -138.782 Base-Backbone interact. energy: -0.001 local terms energy: -123.955756 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -490.985022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.985022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.985022 (E_RNA) where: Base-Base interactions energy: -361.126 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.001 local terms energy: -129.857691 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -361.217778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.217778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.217778 (E_RNA) where: Base-Base interactions energy: -271.323 where: short stacking energy: -100.953 Base-Backbone interact. energy: -0.115 local terms energy: -89.780218 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -540.661937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.661937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.661937 (E_RNA) where: Base-Base interactions energy: -391.302 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.001 local terms energy: -149.359044 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -536.254179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.254179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.254179 (E_RNA) where: Base-Base interactions energy: -386.181 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.216 local terms energy: -149.857057 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -525.153782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.153782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.153782 (E_RNA) where: Base-Base interactions energy: -379.969 where: short stacking energy: -144.526 Base-Backbone interact. energy: -0.007 local terms energy: -146.578003 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -526.418362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.418362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.418362 (E_RNA) where: Base-Base interactions energy: -385.910 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.005 local terms energy: -140.503484 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -525.220227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.220227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.220227 (E_RNA) where: Base-Base interactions energy: -385.370 where: short stacking energy: -147.316 Base-Backbone interact. energy: -0.001 local terms energy: -139.849756 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -44.520 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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -509.559203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.559203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.559203 (E_RNA) where: Base-Base interactions energy: -365.891 where: short stacking energy: -144.631 Base-Backbone interact. energy: -0.001 local terms energy: -143.667465 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -499.480398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.480398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.480398 (E_RNA) where: Base-Base interactions energy: -372.038 where: short stacking energy: -139.969 Base-Backbone interact. energy: -0.211 local terms energy: -127.231571 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -503.880076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.880076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.880076 (E_RNA) where: Base-Base interactions energy: -360.941 where: short stacking energy: -137.839 Base-Backbone interact. energy: -0.002 local terms energy: -142.936529 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -468.851348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.851348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.851348 (E_RNA) where: Base-Base interactions energy: -358.264 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.001 local terms energy: -110.586627 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -368.069145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.069145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.069145 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.589 local terms energy: -101.021404 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -544.923457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.923457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.923457 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.001 local terms energy: -157.875606 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -46.292 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: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -540.294479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.294479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.294479 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.017 local terms energy: -148.919089 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -529.990960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.990960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.990960 (E_RNA) where: Base-Base interactions energy: -383.753 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.007 local terms energy: -146.273878 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -519.928797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.928797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.928797 (E_RNA) where: Base-Base interactions energy: -378.227 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.003 local terms energy: -141.698362 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -43.051 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -512.930994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.930994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.930994 (E_RNA) where: Base-Base interactions energy: -377.465 where: short stacking energy: -143.648 Base-Backbone interact. energy: -0.000 local terms energy: -135.466165 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -506.025718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.025718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.025718 (E_RNA) where: Base-Base interactions energy: -372.954 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.041 local terms energy: -133.030856 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -485.629146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.629146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.629146 (E_RNA) where: Base-Base interactions energy: -354.128 where: short stacking energy: -134.925 Base-Backbone interact. energy: -0.033 local terms energy: -132.061001 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -470.344740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.344740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.344740 (E_RNA) where: Base-Base interactions energy: -347.920 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.723 local terms energy: -121.701276 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -467.555589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.555589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.555589 (E_RNA) where: Base-Base interactions energy: -336.870 where: short stacking energy: -130.533 Base-Backbone interact. energy: -0.042 local terms energy: -130.643945 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -299.054717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.054717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.054717 (E_RNA) where: Base-Base interactions energy: -194.919 where: short stacking energy: -80.316 Base-Backbone interact. energy: -0.368 local terms energy: -103.767838 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -21.959 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: 275 Temperature: 0.900000 Total energy: -542.743321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.743321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.743321 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.283 local terms energy: -149.902429 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -531.386200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.386200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.386200 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.002 local terms energy: -144.604335 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -520.002436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.002436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002436 (E_RNA) where: Base-Base interactions energy: -375.922 where: short stacking energy: -151.396 Base-Backbone interact. energy: -0.127 local terms energy: -146.606707 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -526.536441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.536441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.536441 (E_RNA) where: Base-Base interactions energy: -382.060 where: short stacking energy: -141.564 Base-Backbone interact. energy: -0.001 local terms energy: -144.475963 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -44.205 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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -524.192089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.192089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.192089 (E_RNA) where: Base-Base interactions energy: -378.090 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.320 local terms energy: -145.781969 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -504.242946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.242946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.242946 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -141.940 Base-Backbone interact. energy: 1.392 local terms energy: -138.267467 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -511.661289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.661289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.661289 (E_RNA) where: Base-Base interactions energy: -371.526 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.247 local terms energy: -139.888774 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -491.967654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.967654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.967654 (E_RNA) where: Base-Base interactions energy: -363.387 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.002 local terms energy: -128.579140 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -41.010 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: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -427.690928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.690928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.690928 (E_RNA) where: Base-Base interactions energy: -316.510 where: short stacking energy: -114.467 Base-Backbone interact. energy: 1.279 local terms energy: -112.473195 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -268.577970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.577970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.577970 (E_RNA) where: Base-Base interactions energy: -176.847 where: short stacking energy: -59.214 Base-Backbone interact. energy: -0.659 local terms energy: -91.876445 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -9.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -537.561592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.561592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.561592 (E_RNA) where: Base-Base interactions energy: -392.341 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.333 local terms energy: -144.888410 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -537.237703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.237703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.237703 (E_RNA) where: Base-Base interactions energy: -385.848 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.001 local terms energy: -152.485495 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -536.814566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.814566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.814566 (E_RNA) where: Base-Base interactions energy: -384.594 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.010 local terms energy: -152.209698 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -521.884111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.884111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.884111 (E_RNA) where: Base-Base interactions energy: -384.877 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.041 local terms energy: -136.965294 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -506.531807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.531807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.531807 (E_RNA) where: Base-Base interactions energy: -371.468 where: short stacking energy: -143.485 Base-Backbone interact. energy: -0.001 local terms energy: -135.973056 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -509.267032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.267032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.267032 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -143.755 Base-Backbone interact. energy: -0.053 local terms energy: -136.644538 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -520.004616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.004616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.004616 (E_RNA) where: Base-Base interactions energy: -369.140 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.370 local terms energy: -150.494912 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -487.276073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.276073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.276073 (E_RNA) where: Base-Base interactions energy: -351.507 where: short stacking energy: -137.791 Base-Backbone interact. energy: 0.024 local terms energy: -135.793190 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -458.179829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.179829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.179829 (E_RNA) where: Base-Base interactions energy: -334.809 where: short stacking energy: -126.418 Base-Backbone interact. energy: 0.173 local terms energy: -123.544363 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -257.773175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.773175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.773175 (E_RNA) where: Base-Base interactions energy: -175.032 where: short stacking energy: -73.870 Base-Backbone interact. energy: -0.718 local terms energy: -82.023437 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -14.080 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: 277 Temperature: 0.900000 Total energy: -539.276534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.276534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.276534 (E_RNA) where: Base-Base interactions energy: -390.481 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.000 local terms energy: -148.794671 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -540.077383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.077383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077383 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.280 local terms energy: -153.066479 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -518.898614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.898614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.898614 (E_RNA) where: Base-Base interactions energy: -376.499 where: short stacking energy: -140.253 Base-Backbone interact. energy: -0.005 local terms energy: -142.395329 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -45.319 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: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -513.928176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.928176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.928176 (E_RNA) where: Base-Base interactions energy: -374.390 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.041 local terms energy: -141.080815 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -511.575171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.575171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.575171 (E_RNA) where: Base-Base interactions energy: -376.853 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.122 local terms energy: -134.600209 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -510.692246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.692246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.692246 (E_RNA) where: Base-Base interactions energy: -373.925 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.001 local terms energy: -137.357946 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -498.537973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.537973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.537973 (E_RNA) where: Base-Base interactions energy: -361.589 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.003 local terms energy: -136.945504 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -462.198239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.198239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.198239 (E_RNA) where: Base-Base interactions energy: -332.886 where: short stacking energy: -124.769 Base-Backbone interact. energy: -0.125 local terms energy: -129.186469 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -466.363151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.363151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.363151 (E_RNA) where: Base-Base interactions energy: -349.515 where: short stacking energy: -129.734 Base-Backbone interact. energy: -0.000 local terms energy: -116.847817 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -251.450862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.450862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.450862 (E_RNA) where: Base-Base interactions energy: -157.083 where: short stacking energy: -62.154 Base-Backbone interact. energy: 1.437 local terms energy: -96.140038 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -544.140789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.140789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.140789 (E_RNA) where: Base-Base interactions energy: -396.590 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.001 local terms energy: -148.605487 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -537.789507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.789507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.789507 (E_RNA) where: Base-Base interactions energy: -393.349 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.160 local terms energy: -144.280284 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -518.442452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.442452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.442452 (E_RNA) where: Base-Base interactions energy: -382.621 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.628 local terms energy: -137.561289 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -512.218563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.218563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.218563 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -145.838 Base-Backbone interact. energy: -0.221 local terms energy: -145.628137 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -499.610731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.610731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.610731 (E_RNA) where: Base-Base interactions energy: -370.386 where: short stacking energy: -143.854 Base-Backbone interact. energy: 0.146 local terms energy: -129.370595 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -40.892 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: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -505.482288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.482288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.482288 (E_RNA) where: Base-Base interactions energy: -371.003 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.003 local terms energy: -134.476501 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -476.946935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.946935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.946935 (E_RNA) where: Base-Base interactions energy: -342.960 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.124 local terms energy: -133.863484 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -483.946940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.946940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.946940 (E_RNA) where: Base-Base interactions energy: -361.391 where: short stacking energy: -137.268 Base-Backbone interact. energy: -0.167 local terms energy: -122.389385 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -476.353844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.353844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.353844 (E_RNA) where: Base-Base interactions energy: -345.348 where: short stacking energy: -132.083 Base-Backbone interact. energy: -0.281 local terms energy: -130.725111 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.028 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: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -271.289845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.289845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.289845 (E_RNA) where: Base-Base interactions energy: -187.892 where: short stacking energy: -67.338 Base-Backbone interact. energy: 7.633 local terms energy: -91.031104 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -535.882776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.882776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.882776 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.042 local terms energy: -151.683691 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -529.367772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.367772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.367772 (E_RNA) where: Base-Base interactions energy: -384.225 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.000 local terms energy: -145.142652 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -533.840466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.840466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.840466 (E_RNA) where: Base-Base interactions energy: -390.152 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.003 local terms energy: -143.685839 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -519.129408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.129408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.129408 (E_RNA) where: Base-Base interactions energy: -379.835 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.004 local terms energy: -139.551654 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -501.479599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.479599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.479599 (E_RNA) where: Base-Base interactions energy: -366.684 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.003 local terms energy: -134.791982 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -44.085 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: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -490.734865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.734865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.734865 (E_RNA) where: Base-Base interactions energy: -372.587 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.030 local terms energy: -119.199609 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -479.871376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.871376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.871376 (E_RNA) where: Base-Base interactions energy: -338.875 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.000 local terms energy: -140.996114 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -483.778717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.778717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.778717 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -140.232 Base-Backbone interact. energy: -0.001 local terms energy: -132.054891 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -454.876780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.876780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.876780 (E_RNA) where: Base-Base interactions energy: -346.474 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.274 local terms energy: -108.128638 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -274.390691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.390691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.390691 (E_RNA) where: Base-Base interactions energy: -183.974 where: short stacking energy: -74.497 Base-Backbone interact. energy: 1.536 local terms energy: -91.952998 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -535.317562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.317562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.317562 (E_RNA) where: Base-Base interactions energy: -387.846 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.007 local terms energy: -147.639595 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -531.454014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.454014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.454014 (E_RNA) where: Base-Base interactions energy: -387.522 where: short stacking energy: -148.383 Base-Backbone interact. energy: -0.004 local terms energy: -143.928478 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -529.398107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.398107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.398107 (E_RNA) where: Base-Base interactions energy: -384.851 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.002 local terms energy: -144.545155 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -45.312 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -512.604430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.604430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.604430 (E_RNA) where: Base-Base interactions energy: -372.332 where: short stacking energy: -139.664 Base-Backbone interact. energy: -0.576 local terms energy: -139.696024 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -43.930 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: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -517.244357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.244357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.244357 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.044 local terms energy: -141.077880 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -44.988 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -511.552149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.552149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.552149 (E_RNA) where: Base-Base interactions energy: -372.353 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.002 local terms energy: -139.197512 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -506.063737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.063737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.063737 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.005 local terms energy: -131.000849 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -467.597177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.597177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.597177 (E_RNA) where: Base-Base interactions energy: -349.534 where: short stacking energy: -132.630 Base-Backbone interact. energy: -0.012 local terms energy: -118.051118 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -441.231019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.231019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.231019 (E_RNA) where: Base-Base interactions energy: -323.288 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.200 local terms energy: -117.742530 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -258.322744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.322744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.322744 (E_RNA) where: Base-Base interactions energy: -167.829 where: short stacking energy: -67.578 Base-Backbone interact. energy: 0.640 local terms energy: -91.134045 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -544.963840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.963840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.963840 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.006 local terms energy: -147.744610 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -531.104910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.104910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.104910 (E_RNA) where: Base-Base interactions energy: -385.235 where: short stacking energy: -150.012 Base-Backbone interact. energy: -0.000 local terms energy: -145.869882 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -44.567 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -534.939451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.939451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.939451 (E_RNA) where: Base-Base interactions energy: -386.895 where: short stacking energy: -148.230 Base-Backbone interact. energy: -0.005 local terms energy: -148.039685 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -524.996209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.996209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.996209 (E_RNA) where: Base-Base interactions energy: -383.074 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.001 local terms energy: -141.921051 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -517.221972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.221972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.221972 (E_RNA) where: Base-Base interactions energy: -382.249 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.122 local terms energy: -134.851375 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -513.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.769753 (E_RNA) where: Base-Base interactions energy: -370.639 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.000 local terms energy: -143.130898 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -499.107398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.107398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.107398 (E_RNA) where: Base-Base interactions energy: -370.431 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.042 local terms energy: -128.634776 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -43.293 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -431.740350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.740350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.740350 (E_RNA) where: Base-Base interactions energy: -310.660 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.127 local terms energy: -121.079372 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -474.618835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.618835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.618835 (E_RNA) where: Base-Base interactions energy: -345.108 where: short stacking energy: -137.576 Base-Backbone interact. energy: -0.003 local terms energy: -129.508345 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -239.726761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.726761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.726761 (E_RNA) where: Base-Base interactions energy: -151.701 where: short stacking energy: -62.596 Base-Backbone interact. energy: -0.281 local terms energy: -87.744627 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -540.097785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.097785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.097785 (E_RNA) where: Base-Base interactions energy: -391.682 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.002 local terms energy: -148.413891 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -536.505593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.505593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.505593 (E_RNA) where: Base-Base interactions energy: -389.650 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.002 local terms energy: -147.248152 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -527.147229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.147229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.147229 (E_RNA) where: Base-Base interactions energy: -376.854 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.003 local terms energy: -150.289824 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -526.699791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.699791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.699791 (E_RNA) where: Base-Base interactions energy: -376.699 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.001 local terms energy: -149.999326 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -508.530179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.530179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.530179 (E_RNA) where: Base-Base interactions energy: -376.806 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.002 local terms energy: -132.053545 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -503.253651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.253651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.253651 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -143.622 Base-Backbone interact. energy: -0.007 local terms energy: -131.802087 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -490.887284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.887284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.887284 (E_RNA) where: Base-Base interactions energy: -358.182 where: short stacking energy: -138.395 Base-Backbone interact. energy: -0.029 local terms energy: -132.675929 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -39.778 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -497.796052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.796052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.796052 (E_RNA) where: Base-Base interactions energy: -368.112 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.001 local terms energy: -129.682419 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -475.907285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.907285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.907285 (E_RNA) where: Base-Base interactions energy: -366.978 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.578 local terms energy: -108.351163 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -9.498 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -266.814380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.814380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.814380 (E_RNA) where: Base-Base interactions energy: -178.902 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.162 local terms energy: -87.750409 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -22.133 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: 283 Temperature: 0.900000 Total energy: -533.397944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.397944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.397944 (E_RNA) where: Base-Base interactions energy: -382.196 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.003 local terms energy: -151.199189 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -524.074186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.074186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.074186 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.007 local terms energy: -135.454056 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -44.412 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: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -521.461010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.461010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.461010 (E_RNA) where: Base-Base interactions energy: -376.214 where: short stacking energy: -145.935 Base-Backbone interact. energy: -0.024 local terms energy: -145.222950 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -533.982107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.982107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.982107 (E_RNA) where: Base-Base interactions energy: -385.060 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.009 local terms energy: -148.913667 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -517.300792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.300792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.300792 (E_RNA) where: Base-Base interactions energy: -388.085 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.043 local terms energy: -129.172078 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -508.892025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.892025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.892025 (E_RNA) where: Base-Base interactions energy: -376.296 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.044 local terms energy: -132.551924 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -491.327044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.327044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.327044 (E_RNA) where: Base-Base interactions energy: -371.285 where: short stacking energy: -140.374 Base-Backbone interact. energy: -0.197 local terms energy: -123.412535 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -493.760069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.760069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.760069 (E_RNA) where: Base-Base interactions energy: -358.554 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.002 local terms energy: -135.203801 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -485.791622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.791622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.791622 (E_RNA) where: Base-Base interactions energy: -356.559 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.000 local terms energy: -129.232000 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -253.968387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.968387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.968387 (E_RNA) where: Base-Base interactions energy: -172.026 where: short stacking energy: -63.699 Base-Backbone interact. energy: 1.153 local terms energy: -83.096091 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -535.736740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.736740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.736740 (E_RNA) where: Base-Base interactions energy: -384.726 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.000 local terms energy: -151.010656 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -536.447002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.447002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.447002 (E_RNA) where: Base-Base interactions energy: -389.114 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.124 local terms energy: -147.914450 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -524.213087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.213087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.213087 (E_RNA) where: Base-Base interactions energy: -374.426 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.276 local terms energy: -149.511501 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -517.863018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.863018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.863018 (E_RNA) where: Base-Base interactions energy: -367.754 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.004 local terms energy: -150.104686 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -45.135 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: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -520.562287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.562287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.562287 (E_RNA) where: Base-Base interactions energy: -384.087 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.001 local terms energy: -136.474840 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -43.159 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: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -513.848401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.848401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.848401 (E_RNA) where: Base-Base interactions energy: -377.979 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.002 local terms energy: -135.867688 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -505.680136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.680136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.680136 (E_RNA) where: Base-Base interactions energy: -372.387 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.001 local terms energy: -133.292200 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -474.880113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.880113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.880113 (E_RNA) where: Base-Base interactions energy: -340.184 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.041 local terms energy: -134.655682 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -40.345 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: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -465.607977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.607977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.607977 (E_RNA) where: Base-Base interactions energy: -342.986 where: short stacking energy: -131.151 Base-Backbone interact. energy: -0.241 local terms energy: -122.381755 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -277.690292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.690292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.690292 (E_RNA) where: Base-Base interactions energy: -184.002 where: short stacking energy: -86.532 Base-Backbone interact. energy: -0.014 local terms energy: -93.673885 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -22.070 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: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -535.542506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.542506 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -148.777 Base-Backbone interact. energy: -0.005 local terms energy: -149.609873 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -536.954304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.954304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.954304 (E_RNA) where: Base-Base interactions energy: -387.006 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.290 local terms energy: -150.432954 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -528.358041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.358041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.358041 (E_RNA) where: Base-Base interactions energy: -379.033 where: short stacking energy: -143.957 Base-Backbone interact. energy: -0.000 local terms energy: -149.324918 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -522.244509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.244509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.244509 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.037 local terms energy: -147.275068 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -518.680503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.680503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.680503 (E_RNA) where: Base-Base interactions energy: -376.930 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.001 local terms energy: -141.749826 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -504.533321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.533321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.533321 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.587 local terms energy: -129.708830 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -495.747562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.747562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.747562 (E_RNA) where: Base-Base interactions energy: -362.764 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.314 local terms energy: -132.669584 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -497.949573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.949573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.949573 (E_RNA) where: Base-Base interactions energy: -368.085 where: short stacking energy: -140.744 Base-Backbone interact. energy: -0.001 local terms energy: -129.863121 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -474.061050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.061050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.061050 (E_RNA) where: Base-Base interactions energy: -362.010 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.001 local terms energy: -112.049360 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -10.065 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -279.118527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.118527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.118527 (E_RNA) where: Base-Base interactions energy: -185.171 where: short stacking energy: -72.496 Base-Backbone interact. energy: -0.489 local terms energy: -94.260867 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -543.414810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.414810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.414810 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.002 local terms energy: -145.235434 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -530.890169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.890169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.890169 (E_RNA) where: Base-Base interactions energy: -388.252 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.003 local terms energy: -142.635330 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -525.011577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.011577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.011577 (E_RNA) where: Base-Base interactions energy: -383.398 where: short stacking energy: -145.684 Base-Backbone interact. energy: -0.001 local terms energy: -141.612807 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -519.611375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.611375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.611375 (E_RNA) where: Base-Base interactions energy: -373.686 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.001 local terms energy: -145.924567 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -519.638791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.638791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.638791 (E_RNA) where: Base-Base interactions energy: -386.779 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.001 local terms energy: -132.858311 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -504.819408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.819408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.819408 (E_RNA) where: Base-Base interactions energy: -365.539 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.001 local terms energy: -139.279191 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -510.331442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.331442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.331442 (E_RNA) where: Base-Base interactions energy: -371.163 where: short stacking energy: -139.612 Base-Backbone interact. energy: -0.003 local terms energy: -139.165158 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -487.666813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.666813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.666813 (E_RNA) where: Base-Base interactions energy: -360.013 where: short stacking energy: -142.411 Base-Backbone interact. energy: -0.000 local terms energy: -127.653435 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -478.054402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.054402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.054402 (E_RNA) where: Base-Base interactions energy: -350.635 where: short stacking energy: -136.530 Base-Backbone interact. energy: -0.000 local terms energy: -127.418949 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -278.835687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.835687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.835687 (E_RNA) where: Base-Base interactions energy: -180.570 where: short stacking energy: -71.253 Base-Backbone interact. energy: -0.654 local terms energy: -97.611189 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -538.631351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.631351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.631351 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.011 local terms energy: -148.022701 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -533.728109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.728109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.728109 (E_RNA) where: Base-Base interactions energy: -386.693 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.002 local terms energy: -147.609130 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -531.347703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.347703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.347703 (E_RNA) where: Base-Base interactions energy: -380.769 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.003 local terms energy: -150.575579 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -45.758 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: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -523.916384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.916384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.916384 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.157 local terms energy: -138.503913 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -515.986703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.986703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.986703 (E_RNA) where: Base-Base interactions energy: -373.272 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.000 local terms energy: -142.714566 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -495.623682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.623682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.623682 (E_RNA) where: Base-Base interactions energy: -363.788 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.002 local terms energy: -131.834148 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -21.048 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: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -499.773019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.773019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.773019 (E_RNA) where: Base-Base interactions energy: -359.284 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.574 local terms energy: -139.914646 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -475.105467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.105467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.105467 (E_RNA) where: Base-Base interactions energy: -351.630 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.007 local terms energy: -123.468663 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -484.106690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.106690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.106690 (E_RNA) where: Base-Base interactions energy: -348.166 where: short stacking energy: -131.425 Base-Backbone interact. energy: -0.010 local terms energy: -135.930612 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -43.563 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: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -262.813665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.813665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.813665 (E_RNA) where: Base-Base interactions energy: -182.645 where: short stacking energy: -75.872 Base-Backbone interact. energy: -0.453 local terms energy: -79.715603 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -2.436 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -532.408076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.408076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.408076 (E_RNA) where: Base-Base interactions energy: -380.776 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.578 local terms energy: -151.054476 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -531.340983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.340983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.340983 (E_RNA) where: Base-Base interactions energy: -386.690 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.001 local terms energy: -144.691255 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -537.613010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.613010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.613010 (E_RNA) where: Base-Base interactions energy: -395.003 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.001 local terms energy: -142.608789 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -528.069557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.069557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.069557 (E_RNA) where: Base-Base interactions energy: -382.224 where: short stacking energy: -146.411 Base-Backbone interact. energy: -0.001 local terms energy: -145.844584 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -42.837 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: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -529.307283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.307283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.307283 (E_RNA) where: Base-Base interactions energy: -382.088 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.041 local terms energy: -147.178038 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -512.845425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.845425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.845425 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -140.469 Base-Backbone interact. energy: -0.001 local terms energy: -141.009383 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -487.752530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.752530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.752530 (E_RNA) where: Base-Base interactions energy: -357.650 where: short stacking energy: -138.584 Base-Backbone interact. energy: -0.016 local terms energy: -130.086156 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -42.751 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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -489.493547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.493547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.493547 (E_RNA) where: Base-Base interactions energy: -363.325 where: short stacking energy: -139.411 Base-Backbone interact. energy: -0.004 local terms energy: -126.165313 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -455.261510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.261510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.261510 (E_RNA) where: Base-Base interactions energy: -342.861 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.007 local terms energy: -112.393407 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -243.668104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.668104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.668104 (E_RNA) where: Base-Base interactions energy: -157.999 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.945 local terms energy: -84.724575 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -11.497 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: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -531.786684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.786684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.786684 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.007 local terms energy: -150.723812 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -529.907477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.907477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.907477 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.042 local terms energy: -146.055608 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -525.394837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.394837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.394837 (E_RNA) where: Base-Base interactions energy: -386.462 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.000 local terms energy: -138.932042 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -528.897138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.897138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.897138 (E_RNA) where: Base-Base interactions energy: -384.962 where: short stacking energy: -145.813 Base-Backbone interact. energy: -0.000 local terms energy: -143.934320 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -44.015 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: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -512.932675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.932675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.932675 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.002 local terms energy: -128.624832 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -521.830182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.830182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.830182 (E_RNA) where: Base-Base interactions energy: -387.408 where: short stacking energy: -152.180 Base-Backbone interact. energy: -0.000 local terms energy: -134.421968 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -487.029826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.029826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.029826 (E_RNA) where: Base-Base interactions energy: -353.515 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.003 local terms energy: -133.512433 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -488.579458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.579458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.579458 (E_RNA) where: Base-Base interactions energy: -368.814 where: short stacking energy: -136.725 Base-Backbone interact. energy: -0.011 local terms energy: -119.754293 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -500.779752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.779752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.779752 (E_RNA) where: Base-Base interactions energy: -366.723 where: short stacking energy: -143.056 Base-Backbone interact. energy: -0.002 local terms energy: -134.535148 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -232.655209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.655209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.655209 (E_RNA) where: Base-Base interactions energy: -146.796 where: short stacking energy: -54.313 Base-Backbone interact. energy: 0.620 local terms energy: -86.479172 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -537.822496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.822496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.822496 (E_RNA) where: Base-Base interactions energy: -388.201 where: short stacking energy: -152.103 Base-Backbone interact. energy: -0.001 local terms energy: -149.819659 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -527.944859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.944859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.944859 (E_RNA) where: Base-Base interactions energy: -380.654 where: short stacking energy: -146.243 Base-Backbone interact. energy: -0.003 local terms energy: -147.288492 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -42.467 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: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -529.655401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.655401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.655401 (E_RNA) where: Base-Base interactions energy: -388.449 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.157 local terms energy: -141.049486 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -518.142287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.142287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.142287 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.002 local terms energy: -148.546325 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -44.151 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: 290 Temperature: 1.100000 Total energy: -524.813376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.813376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.813376 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.001 local terms energy: -147.442671 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -510.118465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.118465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.118465 (E_RNA) where: Base-Base interactions energy: -383.234 where: short stacking energy: -149.637 Base-Backbone interact. energy: -0.001 local terms energy: -126.884197 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -469.106471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.106471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.106471 (E_RNA) where: Base-Base interactions energy: -348.720 where: short stacking energy: -136.178 Base-Backbone interact. energy: -0.227 local terms energy: -120.159244 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -489.499768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.499768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.499768 (E_RNA) where: Base-Base interactions energy: -362.846 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.007 local terms energy: -128.163281 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -488.561174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.561174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.561174 (E_RNA) where: Base-Base interactions energy: -363.526 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.282 local terms energy: -126.607157 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -229.127061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.127061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.127061 (E_RNA) where: Base-Base interactions energy: -140.246 where: short stacking energy: -63.344 Base-Backbone interact. energy: -0.204 local terms energy: -88.676810 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -540.579276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.579276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.579276 (E_RNA) where: Base-Base interactions energy: -392.210 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.002 local terms energy: -148.367141 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -533.985297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.985297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.985297 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.320 local terms energy: -141.125769 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -524.654852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.654852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.654852 (E_RNA) where: Base-Base interactions energy: -387.841 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.001 local terms energy: -136.812696 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -514.463460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.463460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.463460 (E_RNA) where: Base-Base interactions energy: -384.662 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.002 local terms energy: -129.800178 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -512.328453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.328453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.328453 (E_RNA) where: Base-Base interactions energy: -376.320 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.000 local terms energy: -137.278301 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -487.118662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.118662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.118662 (E_RNA) where: Base-Base interactions energy: -366.533 where: short stacking energy: -139.070 Base-Backbone interact. energy: 1.240 local terms energy: -121.826333 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -40.421 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: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -508.988117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.988117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988117 (E_RNA) where: Base-Base interactions energy: -379.124 where: short stacking energy: -141.183 Base-Backbone interact. energy: 1.053 local terms energy: -130.916810 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -491.688794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.688794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.688794 (E_RNA) where: Base-Base interactions energy: -371.698 where: short stacking energy: -138.563 Base-Backbone interact. energy: -0.003 local terms energy: -123.172011 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -464.390910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.390910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.390910 (E_RNA) where: Base-Base interactions energy: -335.105 where: short stacking energy: -126.884 Base-Backbone interact. energy: 0.612 local terms energy: -129.898501 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -222.074176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.074176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.074176 (E_RNA) where: Base-Base interactions energy: -129.327 where: short stacking energy: -55.049 Base-Backbone interact. energy: 0.407 local terms energy: -93.153464 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -536.178858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.178858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.178858 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.000 local terms energy: -150.456783 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -530.187668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.187668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.187668 (E_RNA) where: Base-Base interactions energy: -387.431 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.239 local terms energy: -142.517088 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -529.390410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.390410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.390410 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.002 local terms energy: -138.320643 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -516.818313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.818313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.818313 (E_RNA) where: Base-Base interactions energy: -375.421 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.001 local terms energy: -141.420272 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -525.773113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.773113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.773113 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -147.413 Base-Backbone interact. energy: -0.157 local terms energy: -148.850787 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -517.578103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.578103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.578103 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.010 local terms energy: -139.676246 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -500.660006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.660006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660006 (E_RNA) where: Base-Base interactions energy: -361.187 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.002 local terms energy: -139.471025 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -43.784 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: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -488.011229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.011229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.011229 (E_RNA) where: Base-Base interactions energy: -361.275 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.001 local terms energy: -126.734649 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -464.430827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.430827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.430827 (E_RNA) where: Base-Base interactions energy: -334.467 where: short stacking energy: -122.863 Base-Backbone interact. energy: -0.003 local terms energy: -130.780817 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -273.690867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.690867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.690867 (E_RNA) where: Base-Base interactions energy: -184.858 where: short stacking energy: -84.703 Base-Backbone interact. energy: -0.089 local terms energy: -88.744605 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -15.884 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -537.930759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.930759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.930759 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -149.579 Base-Backbone interact. energy: -0.001 local terms energy: -147.007178 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -533.266975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.266975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.266975 (E_RNA) where: Base-Base interactions energy: -388.791 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.000 local terms energy: -144.475289 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -523.110777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.110777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.110777 (E_RNA) where: Base-Base interactions energy: -382.039 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.000 local terms energy: -141.576467 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -522.025600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.025600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.025600 (E_RNA) where: Base-Base interactions energy: -377.283 where: short stacking energy: -149.228 Base-Backbone interact. energy: -0.002 local terms energy: -144.740384 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -512.450289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.450289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.450289 (E_RNA) where: Base-Base interactions energy: -367.669 where: short stacking energy: -137.721 Base-Backbone interact. energy: -0.402 local terms energy: -144.379142 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -44.785 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -510.802534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.802534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.802534 (E_RNA) where: Base-Base interactions energy: -369.970 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.001 local terms energy: -140.831332 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -504.749194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.749194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.749194 (E_RNA) where: Base-Base interactions energy: -364.780 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.002 local terms energy: -139.967614 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -495.081945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.081945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.081945 (E_RNA) where: Base-Base interactions energy: -363.979 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.004 local terms energy: -131.162427 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -485.327691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.327691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.327691 (E_RNA) where: Base-Base interactions energy: -349.453 where: short stacking energy: -133.644 Base-Backbone interact. energy: -0.839 local terms energy: -135.035634 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -267.123069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.123069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.123069 (E_RNA) where: Base-Base interactions energy: -166.342 where: short stacking energy: -67.103 Base-Backbone interact. energy: -0.145 local terms energy: -100.636147 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -543.440335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.440335 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.157 local terms energy: -153.802917 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -532.020128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.020128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.020128 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.239 local terms energy: -147.509154 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -524.940319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.940319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.940319 (E_RNA) where: Base-Base interactions energy: -384.648 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.044 local terms energy: -140.248101 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -524.612608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.612608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.612608 (E_RNA) where: Base-Base interactions energy: -385.975 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.001 local terms energy: -142.381008 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -511.208629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.208629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.208629 (E_RNA) where: Base-Base interactions energy: -369.981 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.000 local terms energy: -141.227333 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -500.271117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.271117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.271117 (E_RNA) where: Base-Base interactions energy: -369.888 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.158 local terms energy: -130.224678 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -507.453180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.453180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.453180 (E_RNA) where: Base-Base interactions energy: -377.345 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.042 local terms energy: -130.066049 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -485.532480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.532480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.532480 (E_RNA) where: Base-Base interactions energy: -350.831 where: short stacking energy: -142.493 Base-Backbone interact. energy: -0.571 local terms energy: -134.130422 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -448.963444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.963444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.963444 (E_RNA) where: Base-Base interactions energy: -330.861 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.442 local terms energy: -117.660091 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -262.237266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.237266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.237266 (E_RNA) where: Base-Base interactions energy: -168.072 where: short stacking energy: -67.024 Base-Backbone interact. energy: -0.212 local terms energy: -95.107967 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -542.018105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.018105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.018105 (E_RNA) where: Base-Base interactions energy: -395.856 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.001 local terms energy: -146.161702 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -539.928952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.928952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.928952 (E_RNA) where: Base-Base interactions energy: -388.587 where: short stacking energy: -148.920 Base-Backbone interact. energy: -0.002 local terms energy: -151.907529 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -529.001802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.001802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.001802 (E_RNA) where: Base-Base interactions energy: -379.948 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.000 local terms energy: -149.053594 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -515.927600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.927600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.927600 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.000 local terms energy: -136.511627 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -525.212920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.212920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.212920 (E_RNA) where: Base-Base interactions energy: -379.455 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.239 local terms energy: -146.088606 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -497.036490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.036490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.036490 (E_RNA) where: Base-Base interactions energy: -370.047 where: short stacking energy: -142.429 Base-Backbone interact. energy: -0.001 local terms energy: -126.989066 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -491.205570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.205570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.205570 (E_RNA) where: Base-Base interactions energy: -362.767 where: short stacking energy: -138.777 Base-Backbone interact. energy: -0.001 local terms energy: -128.436854 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -40.533 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: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -468.176938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.176938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.176938 (E_RNA) where: Base-Base interactions energy: -353.141 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.006 local terms energy: -115.030028 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -488.321287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.321287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.321287 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -135.820 Base-Backbone interact. energy: 0.589 local terms energy: -126.512053 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -42.630 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: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -237.232263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.232263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.232263 (E_RNA) where: Base-Base interactions energy: -152.750 where: short stacking energy: -62.033 Base-Backbone interact. energy: 1.659 local terms energy: -86.140963 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -543.363368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.363368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.363368 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.001 local terms energy: -152.408986 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -537.392667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.392667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.392667 (E_RNA) where: Base-Base interactions energy: -388.754 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.042 local terms energy: -149.116418 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -529.077165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.077165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.077165 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.001 local terms energy: -143.370451 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -518.736561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.736561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.736561 (E_RNA) where: Base-Base interactions energy: -377.219 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.002 local terms energy: -141.672231 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -519.702317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.702317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.702317 (E_RNA) where: Base-Base interactions energy: -377.601 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.010 local terms energy: -142.188189 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -506.740324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.740324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.740324 (E_RNA) where: Base-Base interactions energy: -371.811 where: short stacking energy: -143.736 Base-Backbone interact. energy: -0.577 local terms energy: -134.352304 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -40.292 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: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -492.972615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.972615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.972615 (E_RNA) where: Base-Base interactions energy: -357.691 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.005 local terms energy: -135.276761 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -486.057648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.057648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.057648 (E_RNA) where: Base-Base interactions energy: -367.584 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.123 local terms energy: -118.350070 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -17.758 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -475.164655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.164655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.164655 (E_RNA) where: Base-Base interactions energy: -359.809 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.005 local terms energy: -115.351367 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -40.144 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: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -214.374177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.374177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.374177 (E_RNA) where: Base-Base interactions energy: -126.955 where: short stacking energy: -59.403 Base-Backbone interact. energy: 0.770 local terms energy: -88.189039 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -537.107539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.107539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.107539 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.000 local terms energy: -149.164494 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -43.731 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -535.558122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.558122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.558122 (E_RNA) where: Base-Base interactions energy: -389.388 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.001 local terms energy: -146.169715 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -44.837 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: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -519.433415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.433415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.433415 (E_RNA) where: Base-Base interactions energy: -384.489 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.001 local terms energy: -137.092101 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -518.255620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.255620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.255620 (E_RNA) where: Base-Base interactions energy: -380.053 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.282 local terms energy: -137.921167 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -516.967450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.967450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.967450 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.118 local terms energy: -135.700512 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -492.432014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.432014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.432014 (E_RNA) where: Base-Base interactions energy: -352.468 where: short stacking energy: -132.761 Base-Backbone interact. energy: -0.002 local terms energy: -139.962402 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -494.134340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.134340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.134340 (E_RNA) where: Base-Base interactions energy: -374.512 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.418 local terms energy: -119.204525 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -41.870 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -473.784030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.784030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.784030 (E_RNA) where: Base-Base interactions energy: -346.719 where: short stacking energy: -135.367 Base-Backbone interact. energy: -0.008 local terms energy: -127.057355 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -487.285872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.285872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.285872 (E_RNA) where: Base-Base interactions energy: -361.763 where: short stacking energy: -130.770 Base-Backbone interact. energy: -0.001 local terms energy: -125.768205 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -235.852331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.852331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.852331 (E_RNA) where: Base-Base interactions energy: -143.217 where: short stacking energy: -54.980 Base-Backbone interact. energy: -1.682 local terms energy: -90.953399 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -536.186397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.186397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.186397 (E_RNA) where: Base-Base interactions energy: -385.008 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.001 local terms energy: -151.177533 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -44.292 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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -530.372096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.372096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.372096 (E_RNA) where: Base-Base interactions energy: -387.920 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.156 local terms energy: -142.296422 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -518.816853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.816853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.816853 (E_RNA) where: Base-Base interactions energy: -376.879 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.018 local terms energy: -141.919473 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -520.992725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.992725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.992725 (E_RNA) where: Base-Base interactions energy: -381.991 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.016 local terms energy: -140.787110 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -515.037842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.037842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.037842 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.001 local terms energy: -129.389326 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -21.268 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: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -512.383552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.383552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.383552 (E_RNA) where: Base-Base interactions energy: -368.983 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.001 local terms energy: -144.605704 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -493.955904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.955904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.955904 (E_RNA) where: Base-Base interactions energy: -360.465 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.003 local terms energy: -133.488598 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -44.334 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: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -469.732901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.732901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.732901 (E_RNA) where: Base-Base interactions energy: -338.673 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.043 local terms energy: -131.016309 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -476.962596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.962596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.962596 (E_RNA) where: Base-Base interactions energy: -357.590 where: short stacking energy: -137.317 Base-Backbone interact. energy: -0.284 local terms energy: -119.088100 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -244.549973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.549973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.549973 (E_RNA) where: Base-Base interactions energy: -154.191 where: short stacking energy: -72.804 Base-Backbone interact. energy: 0.279 local terms energy: -90.638570 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -539.137703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.137703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137703 (E_RNA) where: Base-Base interactions energy: -393.311 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.002 local terms energy: -145.824187 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -540.263639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.263639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.263639 (E_RNA) where: Base-Base interactions energy: -388.908 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.005 local terms energy: -151.350046 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -527.577226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.577226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.577226 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.243 local terms energy: -143.373425 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -531.595697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.595697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.595697 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -151.387 Base-Backbone interact. energy: -0.001 local terms energy: -142.466869 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -521.563514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.563514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.563514 (E_RNA) where: Base-Base interactions energy: -382.280 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.001 local terms energy: -139.295790 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -514.026542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.026542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.026542 (E_RNA) where: Base-Base interactions energy: -373.889 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.001 local terms energy: -140.136742 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -43.873 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -508.355591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.355591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.355591 (E_RNA) where: Base-Base interactions energy: -369.496 where: short stacking energy: -142.425 Base-Backbone interact. energy: 0.018 local terms energy: -138.878091 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -516.995584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.995584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.995584 (E_RNA) where: Base-Base interactions energy: -377.870 where: short stacking energy: -137.285 Base-Backbone interact. energy: 0.448 local terms energy: -139.573571 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -461.164317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.164317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.164317 (E_RNA) where: Base-Base interactions energy: -336.316 where: short stacking energy: -131.920 Base-Backbone interact. energy: -0.003 local terms energy: -124.845061 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -247.352442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.352442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.352442 (E_RNA) where: Base-Base interactions energy: -147.433 where: short stacking energy: -61.626 Base-Backbone interact. energy: -0.652 local terms energy: -99.266561 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -13.942 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: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -541.998580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.998580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.998580 (E_RNA) where: Base-Base interactions energy: -388.195 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.000 local terms energy: -153.803030 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -43.999 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: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -532.133535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.133535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.133535 (E_RNA) where: Base-Base interactions energy: -380.792 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.001 local terms energy: -151.341070 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -526.672413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.672413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.672413 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.002 local terms energy: -134.662703 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -529.982473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.982473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.982473 (E_RNA) where: Base-Base interactions energy: -384.949 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.005 local terms energy: -145.631758 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -519.868306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.868306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.868306 (E_RNA) where: Base-Base interactions energy: -378.871 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.397 local terms energy: -142.765962 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -510.582011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.582011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.582011 (E_RNA) where: Base-Base interactions energy: -375.444 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.000 local terms energy: -136.260643 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -510.701504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.701504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.701504 (E_RNA) where: Base-Base interactions energy: -367.174 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.000 local terms energy: -143.527799 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -480.325695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.325695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.325695 (E_RNA) where: Base-Base interactions energy: -344.970 where: short stacking energy: -133.431 Base-Backbone interact. energy: -0.002 local terms energy: -136.197813 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -465.264871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.264871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.264871 (E_RNA) where: Base-Base interactions energy: -345.183 where: short stacking energy: -127.218 Base-Backbone interact. energy: 0.182 local terms energy: -120.264165 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -37.660 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -269.313489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.313489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.313489 (E_RNA) where: Base-Base interactions energy: -177.769 where: short stacking energy: -69.668 Base-Backbone interact. energy: -0.692 local terms energy: -90.852747 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -15.901 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -539.204678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.204678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.204678 (E_RNA) where: Base-Base interactions energy: -391.255 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.002 local terms energy: -147.948449 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -537.915632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.915632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.915632 (E_RNA) where: Base-Base interactions energy: -387.211 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.000 local terms energy: -150.704402 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -532.273487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.273487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.273487 (E_RNA) where: Base-Base interactions energy: -382.252 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.002 local terms energy: -150.664105 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -521.368004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.368004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.368004 (E_RNA) where: Base-Base interactions energy: -383.840 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.001 local terms energy: -137.765057 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -517.941652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.941652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.941652 (E_RNA) where: Base-Base interactions energy: -375.842 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.001 local terms energy: -143.071660 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -502.122934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.122934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.122934 (E_RNA) where: Base-Base interactions energy: -377.497 where: short stacking energy: -144.761 Base-Backbone interact. energy: 0.646 local terms energy: -125.271501 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -41.266 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: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -483.005817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.005817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.005817 (E_RNA) where: Base-Base interactions energy: -359.335 where: short stacking energy: -134.989 Base-Backbone interact. energy: -0.006 local terms energy: -124.714672 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -462.204128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.204128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.204128 (E_RNA) where: Base-Base interactions energy: -342.734 where: short stacking energy: -130.645 Base-Backbone interact. energy: -0.214 local terms energy: -119.569903 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -12.225 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: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -489.652939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.652939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.652939 (E_RNA) where: Base-Base interactions energy: -356.676 where: short stacking energy: -135.848 Base-Backbone interact. energy: -0.001 local terms energy: -133.368793 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -252.358605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.358605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.358605 (E_RNA) where: Base-Base interactions energy: -166.038 where: short stacking energy: -68.271 Base-Backbone interact. energy: -0.691 local terms energy: -85.629214 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -10.655 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -540.393105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.393105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.393105 (E_RNA) where: Base-Base interactions energy: -393.105 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.575 local terms energy: -146.713583 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -539.610358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.610358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.610358 (E_RNA) where: Base-Base interactions energy: -377.878 where: short stacking energy: -142.959 Base-Backbone interact. energy: -0.000 local terms energy: -161.731680 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -45.221 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -516.188441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.188441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.188441 (E_RNA) where: Base-Base interactions energy: -363.902 where: short stacking energy: -138.932 Base-Backbone interact. energy: -0.469 local terms energy: -152.148144 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -520.223942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.223942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.223942 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.176 local terms energy: -146.520657 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -44.830 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -509.565537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.565537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.565537 (E_RNA) where: Base-Base interactions energy: -366.972 where: short stacking energy: -133.127 Base-Backbone interact. energy: -0.045 local terms energy: -142.549065 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -45.050 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: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -511.996644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.996644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.996644 (E_RNA) where: Base-Base interactions energy: -372.373 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.000 local terms energy: -139.623630 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -488.158327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.158327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.158327 (E_RNA) where: Base-Base interactions energy: -340.664 where: short stacking energy: -137.302 Base-Backbone interact. energy: -0.626 local terms energy: -146.867808 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -483.106844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.106844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.106844 (E_RNA) where: Base-Base interactions energy: -354.101 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.011 local terms energy: -128.994387 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -451.194412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.194412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.194412 (E_RNA) where: Base-Base interactions energy: -330.450 where: short stacking energy: -127.541 Base-Backbone interact. energy: 2.665 local terms energy: -124.903034 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -265.007595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.007595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.007595 (E_RNA) where: Base-Base interactions energy: -168.829 where: short stacking energy: -71.879 Base-Backbone interact. energy: 0.091 local terms energy: -96.437110 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -540.740432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.740432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.740432 (E_RNA) where: Base-Base interactions energy: -388.890 where: short stacking energy: -147.002 Base-Backbone interact. energy: -0.239 local terms energy: -151.611387 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -538.598631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.598631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.598631 (E_RNA) where: Base-Base interactions energy: -388.586 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.331 local terms energy: -149.681749 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -532.120280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.120280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.120280 (E_RNA) where: Base-Base interactions energy: -380.439 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.000 local terms energy: -152.006219 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -501.444571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.444571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.444571 (E_RNA) where: Base-Base interactions energy: -362.924 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.159 local terms energy: -138.565078 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -512.459039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.459039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.459039 (E_RNA) where: Base-Base interactions energy: -373.303 where: short stacking energy: -138.747 Base-Backbone interact. energy: -0.002 local terms energy: -139.153723 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -45.618 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: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -492.025844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.025844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.025844 (E_RNA) where: Base-Base interactions energy: -349.773 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.174 local terms energy: -142.079198 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.843 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -503.045533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.045533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.045533 (E_RNA) where: Base-Base interactions energy: -372.568 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.001 local terms energy: -130.476883 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -485.385052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.385052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.385052 (E_RNA) where: Base-Base interactions energy: -354.287 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.023 local terms energy: -133.651041 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -430.047376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.047376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.047376 (E_RNA) where: Base-Base interactions energy: -313.581 where: short stacking energy: -119.445 Base-Backbone interact. energy: -0.424 local terms energy: -116.042146 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -265.559243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.559243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.559243 (E_RNA) where: Base-Base interactions energy: -172.165 where: short stacking energy: -68.525 Base-Backbone interact. energy: -0.542 local terms energy: -92.852051 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -10.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -540.054548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.054548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.054548 (E_RNA) where: Base-Base interactions energy: -392.600 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.000 local terms energy: -147.454282 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -539.653668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.653668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.653668 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.238 local terms energy: -140.456309 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -44.451 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: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -523.874585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.874585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.874585 (E_RNA) where: Base-Base interactions energy: -384.807 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.000 local terms energy: -140.093155 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -513.235406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.235406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.235406 (E_RNA) where: Base-Base interactions energy: -367.895 where: short stacking energy: -144.254 Base-Backbone interact. energy: -0.001 local terms energy: -147.210076 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -510.134405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.134405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.134405 (E_RNA) where: Base-Base interactions energy: -380.080 where: short stacking energy: -142.297 Base-Backbone interact. energy: -0.004 local terms energy: -130.050863 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -509.792826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.792826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.792826 (E_RNA) where: Base-Base interactions energy: -378.604 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.000 local terms energy: -132.287936 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -471.507431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.507431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.507431 (E_RNA) where: Base-Base interactions energy: -351.460 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.208 local terms energy: -124.074769 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -494.598846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.598846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.598846 (E_RNA) where: Base-Base interactions energy: -372.687 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.151 local terms energy: -121.760699 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -431.423554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.423554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.423554 (E_RNA) where: Base-Base interactions energy: -316.936 where: short stacking energy: -124.891 Base-Backbone interact. energy: -0.002 local terms energy: -116.010919 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -247.715440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.715440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.715440 (E_RNA) where: Base-Base interactions energy: -158.758 where: short stacking energy: -59.847 Base-Backbone interact. energy: -0.402 local terms energy: -88.556013 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -543.079455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.079455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.079455 (E_RNA) where: Base-Base interactions energy: -389.992 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.000 local terms energy: -153.086937 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -42.596 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: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -530.638399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.638399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.638399 (E_RNA) where: Base-Base interactions energy: -392.179 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.123 local terms energy: -138.336580 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -526.657767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.657767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.657767 (E_RNA) where: Base-Base interactions energy: -383.242 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.000 local terms energy: -143.741410 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -523.217607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.217607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.217607 (E_RNA) where: Base-Base interactions energy: -376.298 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.131 local terms energy: -146.789289 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -512.362006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.362006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.362006 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.178 local terms energy: -135.558851 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -499.964424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.964424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.964424 (E_RNA) where: Base-Base interactions energy: -373.562 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.000 local terms energy: -126.401611 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -489.613214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.613214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.613214 (E_RNA) where: Base-Base interactions energy: -369.318 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.003 local terms energy: -122.197912 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -498.156633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.156633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.156633 (E_RNA) where: Base-Base interactions energy: -369.961 where: short stacking energy: -145.767 Base-Backbone interact. energy: 1.504 local terms energy: -129.700034 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -414.685925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.685925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.685925 (E_RNA) where: Base-Base interactions energy: -304.209 where: short stacking energy: -116.447 Base-Backbone interact. energy: -0.246 local terms energy: -111.572718 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -271.488832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.488832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.488832 (E_RNA) where: Base-Base interactions energy: -187.406 where: short stacking energy: -77.894 Base-Backbone interact. energy: -0.143 local terms energy: -84.985903 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -540.102503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.102503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.102503 (E_RNA) where: Base-Base interactions energy: -383.705 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.238 local terms energy: -156.158765 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -529.828458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.828458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.828458 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.002 local terms energy: -143.234362 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -527.717062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.717062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.717062 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.591 local terms energy: -146.585811 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -520.567101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.567101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.567101 (E_RNA) where: Base-Base interactions energy: -374.155 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.042 local terms energy: -146.369690 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -510.609884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.609884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.609884 (E_RNA) where: Base-Base interactions energy: -375.798 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.004 local terms energy: -136.151132 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -509.425350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.425350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.425350 (E_RNA) where: Base-Base interactions energy: -371.863 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.010 local terms energy: -137.552291 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -499.085429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.085429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.085429 (E_RNA) where: Base-Base interactions energy: -374.672 where: short stacking energy: -138.804 Base-Backbone interact. energy: -0.245 local terms energy: -124.167986 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -470.239634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.239634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.239634 (E_RNA) where: Base-Base interactions energy: -348.849 where: short stacking energy: -134.749 Base-Backbone interact. energy: -0.131 local terms energy: -121.678252 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -442.604688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.604688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.604688 (E_RNA) where: Base-Base interactions energy: -334.190 where: short stacking energy: -133.378 Base-Backbone interact. energy: -0.024 local terms energy: -108.391293 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -250.798863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.798863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.798863 (E_RNA) where: Base-Base interactions energy: -163.540 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.422 local terms energy: -86.836901 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -9.822 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: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -537.841472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.841472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.841472 (E_RNA) where: Base-Base interactions energy: -382.517 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.002 local terms energy: -155.322662 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -529.933412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.933412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.933412 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.001 local terms energy: -146.696271 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -528.635998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.635998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.635998 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.001 local terms energy: -148.300612 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -509.486970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.486970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.486970 (E_RNA) where: Base-Base interactions energy: -375.876 where: short stacking energy: -141.207 Base-Backbone interact. energy: -0.001 local terms energy: -137.804784 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -518.144895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.144895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.144895 (E_RNA) where: Base-Base interactions energy: -375.548 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.619 local terms energy: -141.977949 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -511.924712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.924712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.924712 (E_RNA) where: Base-Base interactions energy: -369.506 where: short stacking energy: -144.022 Base-Backbone interact. energy: -0.001 local terms energy: -144.002347 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -504.290409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.290409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.290409 (E_RNA) where: Base-Base interactions energy: -379.943 where: short stacking energy: -147.534 Base-Backbone interact. energy: -0.008 local terms energy: -124.687884 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -486.129321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.129321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.129321 (E_RNA) where: Base-Base interactions energy: -341.483 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.001 local terms energy: -144.645692 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -434.646408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.646408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.646408 (E_RNA) where: Base-Base interactions energy: -327.578 where: short stacking energy: -121.907 Base-Backbone interact. energy: -0.013 local terms energy: -107.512793 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -11.077 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: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -287.345774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.345774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.345774 (E_RNA) where: Base-Base interactions energy: -197.528 where: short stacking energy: -84.107 Base-Backbone interact. energy: 1.025 local terms energy: -90.842653 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -18.048 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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -538.062605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.062605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.062605 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.045 local terms energy: -154.645192 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -531.717133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.717133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.717133 (E_RNA) where: Base-Base interactions energy: -388.815 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.000 local terms energy: -142.901890 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -44.693 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -530.810832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.810832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.810832 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.044 local terms energy: -148.077187 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -514.445309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.445309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.445309 (E_RNA) where: Base-Base interactions energy: -382.464 where: short stacking energy: -146.406 Base-Backbone interact. energy: -0.002 local terms energy: -131.979739 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -531.280377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.280377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.280377 (E_RNA) where: Base-Base interactions energy: -385.136 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.217 local terms energy: -146.439096 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -505.097608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.097608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.097608 (E_RNA) where: Base-Base interactions energy: -374.035 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.009 local terms energy: -131.053349 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -495.328470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.328470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.328470 (E_RNA) where: Base-Base interactions energy: -366.360 where: short stacking energy: -133.800 Base-Backbone interact. energy: -0.025 local terms energy: -128.942943 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -485.606934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.606934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.606934 (E_RNA) where: Base-Base interactions energy: -357.779 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.010 local terms energy: -127.818059 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -436.563808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.563808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.563808 (E_RNA) where: Base-Base interactions energy: -329.350 where: short stacking energy: -121.690 Base-Backbone interact. energy: 0.146 local terms energy: -107.365839 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -294.598359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.598359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.598359 (E_RNA) where: Base-Base interactions energy: -201.560 where: short stacking energy: -90.463 Base-Backbone interact. energy: -0.528 local terms energy: -92.510421 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -536.597552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.597552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.597552 (E_RNA) where: Base-Base interactions energy: -388.903 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.000 local terms energy: -148.677750 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -543.442180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.442180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.442180 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.000 local terms energy: -155.873498 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -525.150023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.150023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.150023 (E_RNA) where: Base-Base interactions energy: -379.215 where: short stacking energy: -143.600 Base-Backbone interact. energy: -0.009 local terms energy: -146.335565 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -516.489009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.489009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.489009 (E_RNA) where: Base-Base interactions energy: -382.269 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.084 local terms energy: -134.393456 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -509.291795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.291795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.291795 (E_RNA) where: Base-Base interactions energy: -381.122 where: short stacking energy: -142.811 Base-Backbone interact. energy: -0.005 local terms energy: -130.219720 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -504.343524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.343524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.343524 (E_RNA) where: Base-Base interactions energy: -371.166 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.000 local terms energy: -133.176962 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -499.646051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.646051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.646051 (E_RNA) where: Base-Base interactions energy: -361.120 where: short stacking energy: -139.013 Base-Backbone interact. energy: 1.100 local terms energy: -139.626709 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -41.697 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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -495.304882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.304882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.304882 (E_RNA) where: Base-Base interactions energy: -365.646 where: short stacking energy: -139.804 Base-Backbone interact. energy: -0.002 local terms energy: -130.079595 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -478.091090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.091090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.091090 (E_RNA) where: Base-Base interactions energy: -352.520 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.001 local terms energy: -125.570425 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -289.854219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.854219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.854219 (E_RNA) where: Base-Base interactions energy: -201.732 where: short stacking energy: -82.354 Base-Backbone interact. energy: 1.079 local terms energy: -89.201945 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -542.353841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.353841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.353841 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.240 local terms energy: -149.402571 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -534.659634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.659634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.659634 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.001 local terms energy: -139.250336 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -45.511 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: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -531.671525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.671525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.671525 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -145.067 Base-Backbone interact. energy: -0.001 local terms energy: -148.027156 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -526.513535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.513535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.513535 (E_RNA) where: Base-Base interactions energy: -384.638 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.279 local terms energy: -141.596147 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -507.425124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.425124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.425124 (E_RNA) where: Base-Base interactions energy: -372.991 where: short stacking energy: -143.397 Base-Backbone interact. energy: -0.003 local terms energy: -134.431571 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -44.806 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -512.702460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.702460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.702460 (E_RNA) where: Base-Base interactions energy: -376.600 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.006 local terms energy: -137.019847 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -495.811608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.811608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.811608 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.005 local terms energy: -123.845601 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -470.158244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.158244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.158244 (E_RNA) where: Base-Base interactions energy: -337.822 where: short stacking energy: -128.917 Base-Backbone interact. energy: -0.002 local terms energy: -132.334546 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.546 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -476.902522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.902522 (E_RNA) where: Base-Base interactions energy: -351.347 where: short stacking energy: -130.685 Base-Backbone interact. energy: -0.337 local terms energy: -125.218516 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -285.604141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.604141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.604141 (E_RNA) where: Base-Base interactions energy: -181.641 where: short stacking energy: -77.130 Base-Backbone interact. energy: -1.159 local terms energy: -102.804155 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -539.729090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.729090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.729090 (E_RNA) where: Base-Base interactions energy: -385.041 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.000 local terms energy: -154.687416 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -535.374209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.374209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.374209 (E_RNA) where: Base-Base interactions energy: -393.318 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.015 local terms energy: -142.040585 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -45.631 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: 311 Temperature: 1.000000 Total energy: -526.580020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.580020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.580020 (E_RNA) where: Base-Base interactions energy: -382.958 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.000 local terms energy: -143.621870 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -524.578197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.578197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.578197 (E_RNA) where: Base-Base interactions energy: -390.249 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.001 local terms energy: -134.328817 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -42.793 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: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -517.988486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.988486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.988486 (E_RNA) where: Base-Base interactions energy: -368.088 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.001 local terms energy: -149.898783 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -506.075914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.075914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.075914 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.002 local terms energy: -128.879206 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -486.697394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.697394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.697394 (E_RNA) where: Base-Base interactions energy: -350.969 where: short stacking energy: -128.487 Base-Backbone interact. energy: -0.000 local terms energy: -135.974682 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -469.726067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.726067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.726067 (E_RNA) where: Base-Base interactions energy: -342.414 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.018 local terms energy: -127.675477 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -484.749064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.749064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.749064 (E_RNA) where: Base-Base interactions energy: -351.042 where: short stacking energy: -131.471 Base-Backbone interact. energy: -0.021 local terms energy: -133.686658 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -42.283 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: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -273.964251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.964251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.964251 (E_RNA) where: Base-Base interactions energy: -186.707 where: short stacking energy: -80.150 Base-Backbone interact. energy: -0.527 local terms energy: -87.142245 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -540.112452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.112452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.112452 (E_RNA) where: Base-Base interactions energy: -392.818 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.002 local terms energy: -148.075656 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -531.858074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.858074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.858074 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.002 local terms energy: -144.315750 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -43.943 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -531.094606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.094606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.094606 (E_RNA) where: Base-Base interactions energy: -383.692 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.001 local terms energy: -147.402344 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -44.518 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -525.938078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.938078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.938078 (E_RNA) where: Base-Base interactions energy: -384.028 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.000 local terms energy: -141.909457 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -525.005711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.005711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.005711 (E_RNA) where: Base-Base interactions energy: -379.573 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.002 local terms energy: -145.431228 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -45.314 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -501.418444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.418444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.418444 (E_RNA) where: Base-Base interactions energy: -370.132 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.001 local terms energy: -131.286335 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -499.650382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.650382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.650382 (E_RNA) where: Base-Base interactions energy: -369.563 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.041 local terms energy: -130.244005 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -458.060998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.060998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.060998 (E_RNA) where: Base-Base interactions energy: -338.651 where: short stacking energy: -129.057 Base-Backbone interact. energy: -0.577 local terms energy: -118.832750 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -485.536787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.536787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.536787 (E_RNA) where: Base-Base interactions energy: -348.018 where: short stacking energy: -138.089 Base-Backbone interact. energy: -0.002 local terms energy: -137.677308 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -313.839642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.839642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.839642 (E_RNA) where: Base-Base interactions energy: -221.962 where: short stacking energy: -90.752 Base-Backbone interact. energy: -0.856 local terms energy: -91.021155 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -536.152496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.152496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.152496 (E_RNA) where: Base-Base interactions energy: -391.405 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.128 local terms energy: -145.403323 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -537.506979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.506979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.506979 (E_RNA) where: Base-Base interactions energy: -386.396 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.157 local terms energy: -150.953151 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -528.197570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.197570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.197570 (E_RNA) where: Base-Base interactions energy: -378.073 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.004 local terms energy: -151.357909 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -523.391876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.391876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.391876 (E_RNA) where: Base-Base interactions energy: -364.989 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.628 local terms energy: -157.774389 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -511.326433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.326433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.326433 (E_RNA) where: Base-Base interactions energy: -377.207 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.001 local terms energy: -134.118657 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -504.560984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.560984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.560984 (E_RNA) where: Base-Base interactions energy: -372.038 where: short stacking energy: -138.999 Base-Backbone interact. energy: -0.004 local terms energy: -133.232570 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -495.282305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.282305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.282305 (E_RNA) where: Base-Base interactions energy: -362.841 where: short stacking energy: -141.142 Base-Backbone interact. energy: -0.042 local terms energy: -132.399021 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -43.949 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -484.448221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.448221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.448221 (E_RNA) where: Base-Base interactions energy: -353.067 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.028 local terms energy: -131.353726 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -463.592300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.592300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.592300 (E_RNA) where: Base-Base interactions energy: -341.998 where: short stacking energy: -124.482 Base-Backbone interact. energy: -0.001 local terms energy: -123.137078 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -327.528701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.528701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.528701 (E_RNA) where: Base-Base interactions energy: -223.818 where: short stacking energy: -87.519 Base-Backbone interact. energy: -0.213 local terms energy: -103.497098 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -540.791978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.791978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.791978 (E_RNA) where: Base-Base interactions energy: -392.370 where: short stacking energy: -152.909 Base-Backbone interact. energy: -0.002 local terms energy: -148.419826 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -533.113215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.113215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.113215 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -147.226 Base-Backbone interact. energy: -0.297 local terms energy: -150.112848 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -523.774381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.774381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.774381 (E_RNA) where: Base-Base interactions energy: -379.905 where: short stacking energy: -145.019 Base-Backbone interact. energy: -0.003 local terms energy: -143.866090 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -524.380588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.380588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.380588 (E_RNA) where: Base-Base interactions energy: -375.160 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.575 local terms energy: -148.646089 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -509.180250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.180250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.180250 (E_RNA) where: Base-Base interactions energy: -377.775 where: short stacking energy: -146.308 Base-Backbone interact. energy: -0.008 local terms energy: -132.764969 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -503.615521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.615521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615521 (E_RNA) where: Base-Base interactions energy: -362.499 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.004 local terms energy: -141.113233 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -43.246 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -499.945124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.945124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.945124 (E_RNA) where: Base-Base interactions energy: -365.326 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.007 local terms energy: -134.611564 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -42.736 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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -502.968409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.968409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.968409 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -145.215 Base-Backbone interact. energy: -0.239 local terms energy: -132.478831 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -459.895127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.895127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.895127 (E_RNA) where: Base-Base interactions energy: -334.557 where: short stacking energy: -127.837 Base-Backbone interact. energy: -0.079 local terms energy: -125.259230 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -331.151888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.151888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.151888 (E_RNA) where: Base-Base interactions energy: -224.549 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.024 local terms energy: -106.579069 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -536.756994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.756994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756994 (E_RNA) where: Base-Base interactions energy: -388.227 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.157 local terms energy: -148.372376 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -546.493628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.493628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.493628 (E_RNA) where: Base-Base interactions energy: -393.938 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.000 local terms energy: -152.555261 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -541.417851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.417851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.417851 (E_RNA) where: Base-Base interactions energy: -397.583 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.004 local terms energy: -143.830784 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -516.145956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.145956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.145956 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.001 local terms energy: -138.717872 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -517.924462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.924462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.924462 (E_RNA) where: Base-Base interactions energy: -373.832 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.001 local terms energy: -144.091647 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -516.449086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.449086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.449086 (E_RNA) where: Base-Base interactions energy: -373.714 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.001 local terms energy: -142.734309 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -46.690 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -503.699941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.699941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.699941 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.002 local terms energy: -136.645367 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -495.011677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.011677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.011677 (E_RNA) where: Base-Base interactions energy: -364.865 where: short stacking energy: -139.018 Base-Backbone interact. energy: -0.001 local terms energy: -130.146013 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -472.477023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.477023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.477023 (E_RNA) where: Base-Base interactions energy: -347.605 where: short stacking energy: -133.006 Base-Backbone interact. energy: -0.050 local terms energy: -124.971761 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -319.692170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.692170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.692170 (E_RNA) where: Base-Base interactions energy: -225.207 where: short stacking energy: -84.126 Base-Backbone interact. energy: -0.291 local terms energy: -94.194132 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -544.394300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394300 (E_RNA) where: Base-Base interactions energy: -393.439 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.002 local terms energy: -150.952584 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -534.812524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.812524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.812524 (E_RNA) where: Base-Base interactions energy: -388.329 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.003 local terms energy: -146.480414 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -529.850795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.850795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.850795 (E_RNA) where: Base-Base interactions energy: -382.901 where: short stacking energy: -147.591 Base-Backbone interact. energy: 0.143 local terms energy: -147.092657 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -512.020742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.020742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.020742 (E_RNA) where: Base-Base interactions energy: -374.415 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.055 local terms energy: -137.550548 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -17.886 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: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -511.523418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.523418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.523418 (E_RNA) where: Base-Base interactions energy: -376.032 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.168 local terms energy: -135.323447 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -500.476703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.476703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.476703 (E_RNA) where: Base-Base interactions energy: -365.447 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.002 local terms energy: -135.027658 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -498.090880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.090880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.090880 (E_RNA) where: Base-Base interactions energy: -376.323 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.004 local terms energy: -121.764276 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -480.271203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.271203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.271203 (E_RNA) where: Base-Base interactions energy: -357.042 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.005 local terms energy: -123.224830 where: bonds (distance) C4'-P energy: -9.188 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.700 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: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -479.710761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.710761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.710761 (E_RNA) where: Base-Base interactions energy: -355.493 where: short stacking energy: -137.143 Base-Backbone interact. energy: -0.001 local terms energy: -124.592441 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -345.069424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.069424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.069424 (E_RNA) where: Base-Base interactions energy: -247.538 where: short stacking energy: -100.429 Base-Backbone interact. energy: -0.294 local terms energy: -98.483713 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -543.770959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.770959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.770959 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.239 local terms energy: -151.159266 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -45.851 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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -530.611237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.611237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.611237 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.000 local terms energy: -148.300684 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -526.994231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.994231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.994231 (E_RNA) where: Base-Base interactions energy: -384.336 where: short stacking energy: -142.928 Base-Backbone interact. energy: -0.003 local terms energy: -142.655285 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -521.336303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.336303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.336303 (E_RNA) where: Base-Base interactions energy: -376.714 where: short stacking energy: -142.122 Base-Backbone interact. energy: -0.001 local terms energy: -144.621394 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -499.909386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.909386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.909386 (E_RNA) where: Base-Base interactions energy: -364.549 where: short stacking energy: -137.984 Base-Backbone interact. energy: -0.002 local terms energy: -135.358225 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -511.683248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.683248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.683248 (E_RNA) where: Base-Base interactions energy: -378.775 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.004 local terms energy: -132.904400 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -496.003277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.003277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.003277 (E_RNA) where: Base-Base interactions energy: -367.542 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.003 local terms energy: -128.457578 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -43.360 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: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -478.987867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.987867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.987867 (E_RNA) where: Base-Base interactions energy: -358.269 where: short stacking energy: -146.871 Base-Backbone interact. energy: -0.003 local terms energy: -120.715774 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -495.108348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.108348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108348 (E_RNA) where: Base-Base interactions energy: -364.483 where: short stacking energy: -137.936 Base-Backbone interact. energy: -0.007 local terms energy: -130.619018 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -366.914429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.914429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.914429 (E_RNA) where: Base-Base interactions energy: -265.686 where: short stacking energy: -102.188 Base-Backbone interact. energy: -0.305 local terms energy: -101.329421 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -535.613043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.613043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.613043 (E_RNA) where: Base-Base interactions energy: -391.352 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.000 local terms energy: -144.283618 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -532.330077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.330077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.330077 (E_RNA) where: Base-Base interactions energy: -384.313 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.412 local terms energy: -148.153111 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -532.068919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.068919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.068919 (E_RNA) where: Base-Base interactions energy: -388.355 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.002 local terms energy: -143.789484 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -523.541292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.541292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.541292 (E_RNA) where: Base-Base interactions energy: -376.619 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.007 local terms energy: -146.914718 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -515.389539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.389539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.389539 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -146.138 Base-Backbone interact. energy: -0.004 local terms energy: -132.827866 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -47.200 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: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -515.920505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.920505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.920505 (E_RNA) where: Base-Base interactions energy: -380.298 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.042 local terms energy: -135.580373 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -501.290378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.290378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.290378 (E_RNA) where: Base-Base interactions energy: -363.464 where: short stacking energy: -143.461 Base-Backbone interact. energy: -0.001 local terms energy: -137.825352 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -495.604629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.604629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.604629 (E_RNA) where: Base-Base interactions energy: -383.580 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.008 local terms energy: -112.016669 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -9.842 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -465.033432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.033432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.033432 (E_RNA) where: Base-Base interactions energy: -334.138 where: short stacking energy: -124.185 Base-Backbone interact. energy: 0.717 local terms energy: -131.613182 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -324.442778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.442778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.442778 (E_RNA) where: Base-Base interactions energy: -224.397 where: short stacking energy: -87.236 Base-Backbone interact. energy: -0.472 local terms energy: -99.741053 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -538.220781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.220781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.220781 (E_RNA) where: Base-Base interactions energy: -392.516 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.001 local terms energy: -145.703131 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -538.642987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.642987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.642987 (E_RNA) where: Base-Base interactions energy: -390.130 where: short stacking energy: -148.165 Base-Backbone interact. energy: -0.001 local terms energy: -148.625948 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -522.480634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.480634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.480634 (E_RNA) where: Base-Base interactions energy: -374.755 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.412 local terms energy: -147.905478 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -518.293440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.293440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.293440 (E_RNA) where: Base-Base interactions energy: -373.474 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.000 local terms energy: -144.819285 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -510.533751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.533751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.533751 (E_RNA) where: Base-Base interactions energy: -385.813 where: short stacking energy: -148.539 Base-Backbone interact. energy: -0.005 local terms energy: -125.024592 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -500.472586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.472586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.472586 (E_RNA) where: Base-Base interactions energy: -363.241 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.004 local terms energy: -137.228442 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -491.556174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.556174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.556174 (E_RNA) where: Base-Base interactions energy: -351.898 where: short stacking energy: -128.568 Base-Backbone interact. energy: -0.000 local terms energy: -139.657308 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -43.915 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -508.573708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.573708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.573708 (E_RNA) where: Base-Base interactions energy: -381.803 where: short stacking energy: -146.749 Base-Backbone interact. energy: -0.043 local terms energy: -126.727251 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -466.355240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.355240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.355240 (E_RNA) where: Base-Base interactions energy: -347.423 where: short stacking energy: -131.201 Base-Backbone interact. energy: 0.285 local terms energy: -119.217684 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -317.222828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.222828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.222828 (E_RNA) where: Base-Base interactions energy: -222.813 where: short stacking energy: -74.369 Base-Backbone interact. energy: -0.718 local terms energy: -93.692109 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -541.975494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.975494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.975494 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.280 local terms energy: -141.448833 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -534.557807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.557807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.557807 (E_RNA) where: Base-Base interactions energy: -384.796 where: short stacking energy: -144.803 Base-Backbone interact. energy: -0.008 local terms energy: -149.944437 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -526.540774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.540774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.540774 (E_RNA) where: Base-Base interactions energy: -386.765 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.001 local terms energy: -139.774800 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -20.999 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -518.340390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.340390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.340390 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -142.523 Base-Backbone interact. energy: -0.128 local terms energy: -141.279219 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -511.378833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.378833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.378833 (E_RNA) where: Base-Base interactions energy: -370.762 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.238 local terms energy: -140.378462 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -42.369 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: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -488.178110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.178110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.178110 (E_RNA) where: Base-Base interactions energy: -346.449 where: short stacking energy: -135.747 Base-Backbone interact. energy: -0.161 local terms energy: -141.568162 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -485.677604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.677604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.677604 (E_RNA) where: Base-Base interactions energy: -350.356 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.173 local terms energy: -135.148368 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -458.339905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.339905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.339905 (E_RNA) where: Base-Base interactions energy: -331.022 where: short stacking energy: -134.979 Base-Backbone interact. energy: 0.701 local terms energy: -128.018831 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -467.948204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.948204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.948204 (E_RNA) where: Base-Base interactions energy: -341.100 where: short stacking energy: -132.338 Base-Backbone interact. energy: -0.017 local terms energy: -126.830553 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -351.929143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.929143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.929143 (E_RNA) where: Base-Base interactions energy: -253.165 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.297 local terms energy: -98.467358 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -23.391 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: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -536.204537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.204537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.204537 (E_RNA) where: Base-Base interactions energy: -385.015 where: short stacking energy: -147.533 Base-Backbone interact. energy: -0.156 local terms energy: -151.033218 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -537.517613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.517613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.517613 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.000 local terms energy: -159.003877 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -519.898221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.898221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.898221 (E_RNA) where: Base-Base interactions energy: -382.463 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.002 local terms energy: -137.433389 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -520.497874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.497874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.497874 (E_RNA) where: Base-Base interactions energy: -378.982 where: short stacking energy: -143.678 Base-Backbone interact. energy: -0.006 local terms energy: -141.509723 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -517.503821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.503821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.503821 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -145.585 Base-Backbone interact. energy: -0.001 local terms energy: -135.862922 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -480.537612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.537612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.537612 (E_RNA) where: Base-Base interactions energy: -359.660 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.006 local terms energy: -123.144027 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -496.537773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.537773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.537773 (E_RNA) where: Base-Base interactions energy: -360.370 where: short stacking energy: -141.396 Base-Backbone interact. energy: -0.292 local terms energy: -135.876424 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -479.624218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.624218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.624218 (E_RNA) where: Base-Base interactions energy: -347.626 where: short stacking energy: -131.318 Base-Backbone interact. energy: -0.005 local terms energy: -131.993594 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -458.902853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.902853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.902853 (E_RNA) where: Base-Base interactions energy: -332.097 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.068 local terms energy: -126.738026 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -41.820 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -361.028026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.028026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.028026 (E_RNA) where: Base-Base interactions energy: -269.353 where: short stacking energy: -107.594 Base-Backbone interact. energy: -0.064 local terms energy: -91.611221 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -545.713093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.713093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.713093 (E_RNA) where: Base-Base interactions energy: -404.124 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.156 local terms energy: -141.433423 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -535.369903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.369903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.369903 (E_RNA) where: Base-Base interactions energy: -386.805 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.240 local terms energy: -149.847137 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -531.324990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.324990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.324990 (E_RNA) where: Base-Base interactions energy: -387.788 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.001 local terms energy: -143.535696 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -529.478063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.478063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.478063 (E_RNA) where: Base-Base interactions energy: -385.676 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.165 local terms energy: -143.637827 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -44.989 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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -509.281662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.281662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.281662 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.171 local terms energy: -124.420191 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -490.978274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.978274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.978274 (E_RNA) where: Base-Base interactions energy: -369.835 where: short stacking energy: -140.600 Base-Backbone interact. energy: 0.462 local terms energy: -121.604975 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -506.046456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.046456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.046456 (E_RNA) where: Base-Base interactions energy: -377.810 where: short stacking energy: -144.518 Base-Backbone interact. energy: -0.001 local terms energy: -128.962141 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -497.850327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.850327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.850327 (E_RNA) where: Base-Base interactions energy: -369.999 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.006 local terms energy: -127.845175 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -436.537303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.537303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.537303 (E_RNA) where: Base-Base interactions energy: -310.142 where: short stacking energy: -116.028 Base-Backbone interact. energy: -0.007 local terms energy: -126.388497 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -394.744987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.744987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.744987 (E_RNA) where: Base-Base interactions energy: -291.022 where: short stacking energy: -116.457 Base-Backbone interact. energy: -0.001 local terms energy: -105.029969 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -537.343664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.343664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.343664 (E_RNA) where: Base-Base interactions energy: -392.330 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.239 local terms energy: -144.775026 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -536.132367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.132367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.132367 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.001 local terms energy: -154.036141 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -542.674819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.674819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.674819 (E_RNA) where: Base-Base interactions energy: -392.010 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.002 local terms energy: -150.663216 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -522.654725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.654725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.654725 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.041 local terms energy: -148.534512 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -511.020960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.020960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.020960 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -145.604 Base-Backbone interact. energy: -0.001 local terms energy: -136.354278 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -498.259793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.259793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.259793 (E_RNA) where: Base-Base interactions energy: -362.333 where: short stacking energy: -141.603 Base-Backbone interact. energy: -0.175 local terms energy: -135.752308 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -480.672885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.672885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.672885 (E_RNA) where: Base-Base interactions energy: -356.157 where: short stacking energy: -137.483 Base-Backbone interact. energy: 1.286 local terms energy: -125.801236 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -505.733932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.733932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.733932 (E_RNA) where: Base-Base interactions energy: -363.237 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.290 local terms energy: -142.207175 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -428.885365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.885365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.885365 (E_RNA) where: Base-Base interactions energy: -306.825 where: short stacking energy: -116.722 Base-Backbone interact. energy: -0.399 local terms energy: -121.661335 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -410.881085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.881085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.881085 (E_RNA) where: Base-Base interactions energy: -294.364 where: short stacking energy: -114.957 Base-Backbone interact. energy: -0.161 local terms energy: -116.456843 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -540.805833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.805833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.805833 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.000 local terms energy: -157.074994 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -537.932554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.932554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.932554 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.001 local terms energy: -147.347633 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -526.368893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.368893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.368893 (E_RNA) where: Base-Base interactions energy: -383.868 where: short stacking energy: -149.875 Base-Backbone interact. energy: 0.542 local terms energy: -143.043136 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -513.603663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.603663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.603663 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.042 local terms energy: -141.916629 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -492.183177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.183177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.183177 (E_RNA) where: Base-Base interactions energy: -356.016 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.589 local terms energy: -135.578137 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -487.400519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.400519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.400519 (E_RNA) where: Base-Base interactions energy: -359.145 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.015 local terms energy: -128.240308 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -17.895 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: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -492.922350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.922350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.922350 (E_RNA) where: Base-Base interactions energy: -366.207 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.001 local terms energy: -126.791856 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -475.512766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.512766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.512766 (E_RNA) where: Base-Base interactions energy: -349.326 where: short stacking energy: -132.660 Base-Backbone interact. energy: -0.620 local terms energy: -125.566801 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -18.731 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -378.275833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.275833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.275833 (E_RNA) where: Base-Base interactions energy: -269.407 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.110 local terms energy: -108.832467 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -390.830123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.830123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.830123 (E_RNA) where: Base-Base interactions energy: -290.909 where: short stacking energy: -95.628 Base-Backbone interact. energy: -1.160 local terms energy: -98.761413 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -544.272147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.272147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.272147 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.291 local terms energy: -147.439577 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -527.025928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.025928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.025928 (E_RNA) where: Base-Base interactions energy: -382.158 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.006 local terms energy: -145.643186 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -524.488811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.488811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.488811 (E_RNA) where: Base-Base interactions energy: -384.126 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.290 local terms energy: -140.199984 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -520.805157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.805157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.805157 (E_RNA) where: Base-Base interactions energy: -379.148 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.003 local terms energy: -141.653381 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -501.178960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.178960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.178960 (E_RNA) where: Base-Base interactions energy: -358.592 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.058 local terms energy: -142.528992 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -519.645944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.645944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.645944 (E_RNA) where: Base-Base interactions energy: -383.497 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.001 local terms energy: -136.148043 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -492.478053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.478053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.478053 (E_RNA) where: Base-Base interactions energy: -366.806 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.002 local terms energy: -129.175933 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.506 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -481.250167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.250167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.250167 (E_RNA) where: Base-Base interactions energy: -359.097 where: short stacking energy: -142.217 Base-Backbone interact. energy: -0.039 local terms energy: -122.114321 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -16.647 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -460.875777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.875777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.875777 (E_RNA) where: Base-Base interactions energy: -335.417 where: short stacking energy: -122.437 Base-Backbone interact. energy: -0.005 local terms energy: -125.454472 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -373.168414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.168414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.168414 (E_RNA) where: Base-Base interactions energy: -263.851 where: short stacking energy: -105.438 Base-Backbone interact. energy: -0.156 local terms energy: -109.161368 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -532.696101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.696101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.696101 (E_RNA) where: Base-Base interactions energy: -382.549 where: short stacking energy: -143.591 Base-Backbone interact. energy: -0.001 local terms energy: -152.822932 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -528.574252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.574252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.574252 (E_RNA) where: Base-Base interactions energy: -381.673 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.000 local terms energy: -147.572880 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -521.683219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.683219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.683219 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.123 local terms energy: -132.374750 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -520.633114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.633114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.633114 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.004 local terms energy: -138.090056 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -516.660931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.660931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.660931 (E_RNA) where: Base-Base interactions energy: -381.873 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.001 local terms energy: -134.786594 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -518.662667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.662667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.662667 (E_RNA) where: Base-Base interactions energy: -385.849 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.212 local terms energy: -132.601461 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -471.360137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.360137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.360137 (E_RNA) where: Base-Base interactions energy: -348.939 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.327 local terms energy: -122.093734 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -459.022424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.022424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.022424 (E_RNA) where: Base-Base interactions energy: -334.755 where: short stacking energy: -129.977 Base-Backbone interact. energy: -0.036 local terms energy: -124.231761 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -474.496820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.496820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.496820 (E_RNA) where: Base-Base interactions energy: -352.335 where: short stacking energy: -133.940 Base-Backbone interact. energy: -0.576 local terms energy: -121.585010 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -430.086597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.086597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.086597 (E_RNA) where: Base-Base interactions energy: -309.158 where: short stacking energy: -121.918 Base-Backbone interact. energy: -0.242 local terms energy: -120.686829 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -34.464 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: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -537.714303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.714303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.714303 (E_RNA) where: Base-Base interactions energy: -389.330 where: short stacking energy: -148.951 Base-Backbone interact. energy: -0.211 local terms energy: -148.173303 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -534.308409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.308409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.308409 (E_RNA) where: Base-Base interactions energy: -383.795 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.002 local terms energy: -150.761237 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -521.980866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.980866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.980866 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -149.402 Base-Backbone interact. energy: -0.217 local terms energy: -139.921368 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -22.616 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: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -519.378566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.378566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.378566 (E_RNA) where: Base-Base interactions energy: -382.149 where: short stacking energy: -148.111 Base-Backbone interact. energy: -0.001 local terms energy: -137.228684 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -44.501 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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -504.502265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.502265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.502265 (E_RNA) where: Base-Base interactions energy: -366.151 where: short stacking energy: -137.874 Base-Backbone interact. energy: -0.004 local terms energy: -138.848680 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -506.789054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.789054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.789054 (E_RNA) where: Base-Base interactions energy: -367.018 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.004 local terms energy: -139.767090 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -456.917045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.917045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.917045 (E_RNA) where: Base-Base interactions energy: -332.793 where: short stacking energy: -125.980 Base-Backbone interact. energy: -0.015 local terms energy: -124.109043 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -35.151 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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -474.704163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.704163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.704163 (E_RNA) where: Base-Base interactions energy: -346.531 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.010 local terms energy: -128.163640 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -476.284451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.284451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.284451 (E_RNA) where: Base-Base interactions energy: -351.301 where: short stacking energy: -130.860 Base-Backbone interact. energy: -0.005 local terms energy: -124.978877 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -462.983162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.983162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.983162 (E_RNA) where: Base-Base interactions energy: -342.264 where: short stacking energy: -134.034 Base-Backbone interact. energy: -0.029 local terms energy: -120.690887 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -39.263 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: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -538.943295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.943295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.943295 (E_RNA) where: Base-Base interactions energy: -390.769 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.004 local terms energy: -148.169448 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -531.875210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.875210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.875210 (E_RNA) where: Base-Base interactions energy: -385.857 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.001 local terms energy: -146.143151 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -517.989068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.989068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.989068 (E_RNA) where: Base-Base interactions energy: -377.588 where: short stacking energy: -143.763 Base-Backbone interact. energy: 0.213 local terms energy: -140.613686 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -514.019213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.019213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.019213 (E_RNA) where: Base-Base interactions energy: -379.894 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.001 local terms energy: -134.276513 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -520.745562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.745562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.745562 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.632 local terms energy: -141.065103 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -509.470827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.470827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.470827 (E_RNA) where: Base-Base interactions energy: -372.841 where: short stacking energy: -140.288 Base-Backbone interact. energy: -0.009 local terms energy: -136.620738 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -41.957 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: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -491.340006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.340006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.340006 (E_RNA) where: Base-Base interactions energy: -356.528 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.005 local terms energy: -135.090606 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -456.884961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.884961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.884961 (E_RNA) where: Base-Base interactions energy: -337.991 where: short stacking energy: -130.503 Base-Backbone interact. energy: -0.007 local terms energy: -118.886293 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -442.593373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.593373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.593373 (E_RNA) where: Base-Base interactions energy: -323.938 where: short stacking energy: -124.008 Base-Backbone interact. energy: -0.056 local terms energy: -118.598716 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -14.622 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: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -462.005318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.005318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.005318 (E_RNA) where: Base-Base interactions energy: -328.806 where: short stacking energy: -120.156 Base-Backbone interact. energy: -0.575 local terms energy: -133.316721 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -539.484298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.484298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.484298 (E_RNA) where: Base-Base interactions energy: -390.507 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.239 local terms energy: -148.738924 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -529.352271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.352271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.352271 (E_RNA) where: Base-Base interactions energy: -383.375 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.449 local terms energy: -145.527648 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -516.295195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.295195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.295195 (E_RNA) where: Base-Base interactions energy: -380.141 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.001 local terms energy: -136.153256 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -43.649 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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -528.098069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.098069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.098069 (E_RNA) where: Base-Base interactions energy: -381.219 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.124 local terms energy: -146.754837 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -498.834635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.834635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.834635 (E_RNA) where: Base-Base interactions energy: -374.900 where: short stacking energy: -138.907 Base-Backbone interact. energy: -0.001 local terms energy: -126.175780 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -493.246451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.246451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.246451 (E_RNA) where: Base-Base interactions energy: -359.047 where: short stacking energy: -142.731 Base-Backbone interact. energy: -0.053 local terms energy: -134.147075 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -479.059959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.059959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.059959 (E_RNA) where: Base-Base interactions energy: -359.920 where: short stacking energy: -134.579 Base-Backbone interact. energy: 0.216 local terms energy: -119.355884 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -37.322 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: 329 Temperature: 1.250000 Total energy: -479.478287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.478287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.478287 (E_RNA) where: Base-Base interactions energy: -357.515 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.011 local terms energy: -121.952506 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -484.194180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.194180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.194180 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -137.736 Base-Backbone interact. energy: -0.015 local terms energy: -122.407636 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -41.830 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: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -466.548011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.548011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.548011 (E_RNA) where: Base-Base interactions energy: -345.336 where: short stacking energy: -134.837 Base-Backbone interact. energy: -0.019 local terms energy: -122.418659 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -536.538598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.538598 (E_RNA) where: Base-Base interactions energy: -395.816 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.009 local terms energy: -140.713815 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -535.719581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.719581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.719581 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -149.414 Base-Backbone interact. energy: 0.970 local terms energy: -149.497264 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -528.215874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.215874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.215874 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.001 local terms energy: -137.973031 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -523.077139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.077139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.077139 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -144.499 Base-Backbone interact. energy: -0.000 local terms energy: -146.169277 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -517.226886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.226886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.226886 (E_RNA) where: Base-Base interactions energy: -381.206 where: short stacking energy: -147.443 Base-Backbone interact. energy: 0.839 local terms energy: -136.859927 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -43.871 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: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -495.884318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.884318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.884318 (E_RNA) where: Base-Base interactions energy: -355.417 where: short stacking energy: -134.550 Base-Backbone interact. energy: -0.001 local terms energy: -140.466475 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -486.268094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.268094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.268094 (E_RNA) where: Base-Base interactions energy: -356.249 where: short stacking energy: -134.025 Base-Backbone interact. energy: -0.001 local terms energy: -130.017805 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -40.374 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -469.450704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.450704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.450704 (E_RNA) where: Base-Base interactions energy: -355.888 where: short stacking energy: -136.148 Base-Backbone interact. energy: 1.403 local terms energy: -119.085368 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -478.790062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.790062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.790062 (E_RNA) where: Base-Base interactions energy: -352.670 where: short stacking energy: -142.781 Base-Backbone interact. energy: -0.008 local terms energy: -126.111648 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -460.900302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.900302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.900302 (E_RNA) where: Base-Base interactions energy: -334.310 where: short stacking energy: -128.600 Base-Backbone interact. energy: -0.016 local terms energy: -126.574086 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -38.374 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -535.527585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.527585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.527585 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.239 local terms energy: -147.474503 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -531.538323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.538323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.538323 (E_RNA) where: Base-Base interactions energy: -386.922 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.007 local terms energy: -144.609909 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -527.125175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.125175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.125175 (E_RNA) where: Base-Base interactions energy: -380.896 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.042 local terms energy: -146.187343 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -511.701502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.701502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.701502 (E_RNA) where: Base-Base interactions energy: -373.269 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.001 local terms energy: -140.179688 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -523.691324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.691324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.691324 (E_RNA) where: Base-Base interactions energy: -382.868 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.164 local terms energy: -140.658454 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -500.162213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.162213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.162213 (E_RNA) where: Base-Base interactions energy: -362.204 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.034 local terms energy: -137.923881 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -500.113212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.113212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.113212 (E_RNA) where: Base-Base interactions energy: -375.645 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.245 local terms energy: -124.690152 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -503.728830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.728830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.728830 (E_RNA) where: Base-Base interactions energy: -366.619 where: short stacking energy: -135.528 Base-Backbone interact. energy: -0.001 local terms energy: -137.108045 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -466.270583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.270583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.270583 (E_RNA) where: Base-Base interactions energy: -334.099 where: short stacking energy: -130.927 Base-Backbone interact. energy: -0.010 local terms energy: -133.347530 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -450.613963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.613963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.613963 (E_RNA) where: Base-Base interactions energy: -330.718 where: short stacking energy: -129.534 Base-Backbone interact. energy: -0.839 local terms energy: -119.056997 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -38.916 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: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -540.599432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.599432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.599432 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.239 local terms energy: -148.347104 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -536.001089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.001089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.001089 (E_RNA) where: Base-Base interactions energy: -392.569 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.122 local terms energy: -143.309994 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -44.018 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: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -521.461962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.461962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.461962 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -145.009 Base-Backbone interact. energy: -0.005 local terms energy: -146.313606 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -43.281 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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -520.970914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.970914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.970914 (E_RNA) where: Base-Base interactions energy: -382.991 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.004 local terms energy: -140.163928 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -518.845905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.845905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.845905 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -139.680 Base-Backbone interact. energy: -0.000 local terms energy: -146.964760 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -506.850142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.850142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.850142 (E_RNA) where: Base-Base interactions energy: -372.824 where: short stacking energy: -138.943 Base-Backbone interact. energy: -0.014 local terms energy: -134.012389 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -43.090 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: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -498.620773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.620773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.620773 (E_RNA) where: Base-Base interactions energy: -365.577 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.122 local terms energy: -133.561134 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -480.701288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.701288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.701288 (E_RNA) where: Base-Base interactions energy: -361.208 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.003 local terms energy: -119.490475 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -478.312679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.312679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.312679 (E_RNA) where: Base-Base interactions energy: -354.780 where: short stacking energy: -133.325 Base-Backbone interact. energy: -0.011 local terms energy: -126.435142 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.914 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -469.708328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.708328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.708328 (E_RNA) where: Base-Base interactions energy: -334.983 where: short stacking energy: -133.234 Base-Backbone interact. energy: -0.001 local terms energy: -135.191582 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -539.733885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.733885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.733885 (E_RNA) where: Base-Base interactions energy: -394.123 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.001 local terms energy: -145.609732 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -533.599881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.599881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.599881 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.002 local terms energy: -144.280666 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -523.610297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.610297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.610297 (E_RNA) where: Base-Base interactions energy: -381.487 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.004 local terms energy: -142.118986 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -524.930521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.930521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.930521 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.122 local terms energy: -145.278872 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -502.158571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.158571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.158571 (E_RNA) where: Base-Base interactions energy: -363.357 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.012 local terms energy: -138.789672 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -512.178986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.178986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.178986 (E_RNA) where: Base-Base interactions energy: -376.389 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.004 local terms energy: -135.785740 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -468.975820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.975820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.975820 (E_RNA) where: Base-Base interactions energy: -340.300 where: short stacking energy: -131.057 Base-Backbone interact. energy: -0.377 local terms energy: -128.298545 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -480.707198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.707198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.707198 (E_RNA) where: Base-Base interactions energy: -358.513 where: short stacking energy: -139.043 Base-Backbone interact. energy: -0.005 local terms energy: -122.529341 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -470.131013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.131013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.131013 (E_RNA) where: Base-Base interactions energy: -350.391 where: short stacking energy: -131.137 Base-Backbone interact. energy: -0.001 local terms energy: -123.587571 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -449.329532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.329532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.329532 (E_RNA) where: Base-Base interactions energy: -334.838 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.031 local terms energy: -114.460730 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -36.903 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: 334 Temperature: 0.900000 Total energy: -535.829281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.829281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829281 (E_RNA) where: Base-Base interactions energy: -389.532 where: short stacking energy: -145.972 Base-Backbone interact. energy: -0.001 local terms energy: -146.296416 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -534.876853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.876853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.876853 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.000 local terms energy: -148.108613 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -527.079273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.079273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.079273 (E_RNA) where: Base-Base interactions energy: -388.192 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.279 local terms energy: -138.954559 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -525.354577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.354577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.354577 (E_RNA) where: Base-Base interactions energy: -387.185 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.648 local terms energy: -137.521151 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -508.401981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.401981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.401981 (E_RNA) where: Base-Base interactions energy: -365.497 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.043 local terms energy: -142.861314 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -504.066347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.066347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.066347 (E_RNA) where: Base-Base interactions energy: -364.015 where: short stacking energy: -142.462 Base-Backbone interact. energy: -0.001 local terms energy: -140.049866 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -44.179 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: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -495.613199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.613199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.613199 (E_RNA) where: Base-Base interactions energy: -359.245 where: short stacking energy: -139.008 Base-Backbone interact. energy: 1.085 local terms energy: -137.453132 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -44.082 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -469.740577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.740577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.740577 (E_RNA) where: Base-Base interactions energy: -351.018 where: short stacking energy: -134.613 Base-Backbone interact. energy: -0.218 local terms energy: -118.504943 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -42.481 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: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -484.994931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.994931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.994931 (E_RNA) where: Base-Base interactions energy: -345.159 where: short stacking energy: -132.875 Base-Backbone interact. energy: -0.048 local terms energy: -139.788522 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -44.469 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: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -442.550507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.550507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.550507 (E_RNA) where: Base-Base interactions energy: -313.741 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.174 local terms energy: -128.742703 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -532.728901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.728901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.728901 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.042 local terms energy: -150.636096 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -525.656252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.656252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.656252 (E_RNA) where: Base-Base interactions energy: -379.812 where: short stacking energy: -143.293 Base-Backbone interact. energy: -0.042 local terms energy: -147.886428 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -527.483307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.483307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.483307 (E_RNA) where: Base-Base interactions energy: -383.012 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.000 local terms energy: -144.470826 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -524.124719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.124719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.124719 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.000 local terms energy: -139.022388 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -518.979770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.979770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.979770 (E_RNA) where: Base-Base interactions energy: -374.530 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.125 local terms energy: -144.324278 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -503.650895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.650895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.650895 (E_RNA) where: Base-Base interactions energy: -364.654 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.183 local terms energy: -139.947175 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -471.488796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.488796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.488796 (E_RNA) where: Base-Base interactions energy: -345.491 where: short stacking energy: -125.342 Base-Backbone interact. energy: -0.067 local terms energy: -125.930775 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -475.512032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.512032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.512032 (E_RNA) where: Base-Base interactions energy: -356.256 where: short stacking energy: -132.299 Base-Backbone interact. energy: -0.877 local terms energy: -118.378750 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -40.303 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -486.736967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.736967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.736967 (E_RNA) where: Base-Base interactions energy: -359.884 where: short stacking energy: -137.083 Base-Backbone interact. energy: -0.006 local terms energy: -126.847515 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -446.488657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.488657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.488657 (E_RNA) where: Base-Base interactions energy: -325.308 where: short stacking energy: -121.904 Base-Backbone interact. energy: -0.429 local terms energy: -121.199815 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -545.340339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.340339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340339 (E_RNA) where: Base-Base interactions energy: -401.673 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.002 local terms energy: -144.322057 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -526.126615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.126615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.126615 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.043 local terms energy: -134.571889 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -528.909702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.909702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.909702 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.001 local terms energy: -140.966412 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -43.299 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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -517.751256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.751256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.751256 (E_RNA) where: Base-Base interactions energy: -379.626 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.043 local terms energy: -138.082276 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -500.915279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.915279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.915279 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.001 local terms energy: -129.708577 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -507.506595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.506595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.506595 (E_RNA) where: Base-Base interactions energy: -372.143 where: short stacking energy: -143.589 Base-Backbone interact. energy: -0.001 local terms energy: -135.362868 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -487.550264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.550264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.550264 (E_RNA) where: Base-Base interactions energy: -343.112 where: short stacking energy: -131.271 Base-Backbone interact. energy: -0.001 local terms energy: -145.778819 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -463.800081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.800081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.800081 (E_RNA) where: Base-Base interactions energy: -335.569 where: short stacking energy: -131.374 Base-Backbone interact. energy: -0.001 local terms energy: -128.230312 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -42.215 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: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -474.560900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.560900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.560900 (E_RNA) where: Base-Base interactions energy: -342.753 where: short stacking energy: -131.516 Base-Backbone interact. energy: -0.005 local terms energy: -132.711692 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -478.765362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.765362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.765362 (E_RNA) where: Base-Base interactions energy: -353.715 where: short stacking energy: -132.057 Base-Backbone interact. energy: -0.007 local terms energy: -125.043235 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -547.031524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.031524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031524 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.000 local terms energy: -156.699898 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -526.181892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.181892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.181892 (E_RNA) where: Base-Base interactions energy: -384.618 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.003 local terms energy: -141.561136 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -523.980987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.980987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.980987 (E_RNA) where: Base-Base interactions energy: -382.780 where: short stacking energy: -143.657 Base-Backbone interact. energy: -0.000 local terms energy: -141.200394 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -518.474415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.474415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.474415 (E_RNA) where: Base-Base interactions energy: -381.482 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.006 local terms energy: -140.010366 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -513.123417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.123417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.123417 (E_RNA) where: Base-Base interactions energy: -371.644 where: short stacking energy: -144.141 Base-Backbone interact. energy: -0.213 local terms energy: -141.267034 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -44.005 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -512.139964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.139964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.139964 (E_RNA) where: Base-Base interactions energy: -375.548 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.012 local terms energy: -136.580707 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -490.899688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.899688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.899688 (E_RNA) where: Base-Base interactions energy: -375.088 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.003 local terms energy: -117.764098 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -471.527168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.527168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.527168 (E_RNA) where: Base-Base interactions energy: -351.105 where: short stacking energy: -134.443 Base-Backbone interact. energy: -0.343 local terms energy: -120.126641 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -489.613205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.613205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.613205 (E_RNA) where: Base-Base interactions energy: -357.814 where: short stacking energy: -135.355 Base-Backbone interact. energy: -0.238 local terms energy: -131.560691 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -471.168064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.168064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.168064 (E_RNA) where: Base-Base interactions energy: -339.588 where: short stacking energy: -135.880 Base-Backbone interact. energy: -0.657 local terms energy: -130.922193 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -39.799 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: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -540.053637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.053637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.053637 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.000 local terms energy: -153.899089 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -531.897928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.897928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.897928 (E_RNA) where: Base-Base interactions energy: -384.801 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.001 local terms energy: -147.733584 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -517.869873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.869873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.869873 (E_RNA) where: Base-Base interactions energy: -385.840 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.007 local terms energy: -133.625529 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -520.285260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.285260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.285260 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.240 local terms energy: -133.209499 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -514.695686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.695686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.695686 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -145.102 Base-Backbone interact. energy: -0.004 local terms energy: -139.171532 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -42.865 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: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -497.644239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.644239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.644239 (E_RNA) where: Base-Base interactions energy: -366.178 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.007 local terms energy: -131.458954 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -500.647492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.647492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.647492 (E_RNA) where: Base-Base interactions energy: -366.902 where: short stacking energy: -140.448 Base-Backbone interact. energy: -0.294 local terms energy: -133.451283 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -43.499 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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -476.892153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.892153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.892153 (E_RNA) where: Base-Base interactions energy: -341.508 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.003 local terms energy: -135.788887 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -478.482317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.482317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.482317 (E_RNA) where: Base-Base interactions energy: -354.938 where: short stacking energy: -145.950 Base-Backbone interact. energy: -0.001 local terms energy: -123.543069 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -42.939 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: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -432.142446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.142446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.142446 (E_RNA) where: Base-Base interactions energy: -306.234 where: short stacking energy: -118.803 Base-Backbone interact. energy: -0.002 local terms energy: -125.905600 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -39.609 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: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -544.812749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.812749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.812749 (E_RNA) where: Base-Base interactions energy: -392.091 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.123 local terms energy: -152.749520 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -533.251876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.251876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.251876 (E_RNA) where: Base-Base interactions energy: -381.734 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.001 local terms energy: -151.685784 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -525.559443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.559443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.559443 (E_RNA) where: Base-Base interactions energy: -385.553 where: short stacking energy: -149.000 Base-Backbone interact. energy: -0.212 local terms energy: -140.508109 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -519.899855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.899855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.899855 (E_RNA) where: Base-Base interactions energy: -376.681 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.000 local terms energy: -143.217988 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -522.514072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.514072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.514072 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.042 local terms energy: -140.879814 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -513.096410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.096410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.096410 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.001 local terms energy: -138.960957 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -492.219585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.219585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.219585 (E_RNA) where: Base-Base interactions energy: -359.554 where: short stacking energy: -142.355 Base-Backbone interact. energy: -0.004 local terms energy: -132.661137 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -457.877890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.877890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.877890 (E_RNA) where: Base-Base interactions energy: -329.802 where: short stacking energy: -128.408 Base-Backbone interact. energy: -0.005 local terms energy: -128.071590 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -464.325672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.325672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.325672 (E_RNA) where: Base-Base interactions energy: -345.223 where: short stacking energy: -129.756 Base-Backbone interact. energy: 0.266 local terms energy: -119.369193 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -432.118871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.118871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.118871 (E_RNA) where: Base-Base interactions energy: -321.794 where: short stacking energy: -126.183 Base-Backbone interact. energy: -0.059 local terms energy: -110.265885 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -531.886924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.886924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.886924 (E_RNA) where: Base-Base interactions energy: -380.932 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.003 local terms energy: -150.951915 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -536.055478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.055478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.055478 (E_RNA) where: Base-Base interactions energy: -390.372 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.001 local terms energy: -146.359395 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -527.202315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.202315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.202315 (E_RNA) where: Base-Base interactions energy: -381.869 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.281 local terms energy: -145.432781 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -513.358906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.358906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.358906 (E_RNA) where: Base-Base interactions energy: -370.486 where: short stacking energy: -141.587 Base-Backbone interact. energy: -0.001 local terms energy: -142.872383 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -517.235442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.235442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.235442 (E_RNA) where: Base-Base interactions energy: -374.261 where: short stacking energy: -136.765 Base-Backbone interact. energy: -0.016 local terms energy: -142.959090 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -503.478291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.478291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.478291 (E_RNA) where: Base-Base interactions energy: -377.618 where: short stacking energy: -145.595 Base-Backbone interact. energy: -0.002 local terms energy: -125.991472 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -491.991762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.991762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.991762 (E_RNA) where: Base-Base interactions energy: -369.010 where: short stacking energy: -141.968 Base-Backbone interact. energy: -0.006 local terms energy: -122.976030 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -43.086 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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -447.157276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.157276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.157276 (E_RNA) where: Base-Base interactions energy: -320.211 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.621 local terms energy: -126.325680 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -34.723 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -482.426561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.426561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.426561 (E_RNA) where: Base-Base interactions energy: -355.616 where: short stacking energy: -135.544 Base-Backbone interact. energy: -0.019 local terms energy: -126.890198 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -445.266236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.266236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.266236 (E_RNA) where: Base-Base interactions energy: -309.700 where: short stacking energy: -119.062 Base-Backbone interact. energy: -0.215 local terms energy: -135.351720 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -35.653 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: 341 Temperature: 0.900000 Total energy: -541.523685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.523685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523685 (E_RNA) where: Base-Base interactions energy: -390.877 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.002 local terms energy: -150.645027 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -534.359944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.359944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.359944 (E_RNA) where: Base-Base interactions energy: -390.171 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.004 local terms energy: -144.185538 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -516.637365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.637365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.637365 (E_RNA) where: Base-Base interactions energy: -375.207 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.000 local terms energy: -141.996913 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -518.478161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.478161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.478161 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.242 local terms energy: -142.207864 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -45.749 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -514.566755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.566755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.566755 (E_RNA) where: Base-Base interactions energy: -376.076 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.002 local terms energy: -138.488085 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -44.213 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: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -511.699813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.699813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.699813 (E_RNA) where: Base-Base interactions energy: -371.940 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.123 local terms energy: -139.661591 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -497.015572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.015572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.015572 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -140.635 Base-Backbone interact. energy: -0.004 local terms energy: -123.934142 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -489.738682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.738682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.738682 (E_RNA) where: Base-Base interactions energy: -365.053 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.009 local terms energy: -127.089165 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -426.208738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.208738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.208738 (E_RNA) where: Base-Base interactions energy: -309.187 where: short stacking energy: -116.148 Base-Backbone interact. energy: -0.011 local terms energy: -117.195532 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -458.371650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.371650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.371650 (E_RNA) where: Base-Base interactions energy: -348.809 where: short stacking energy: -127.739 Base-Backbone interact. energy: -0.001 local terms energy: -111.754863 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -540.374836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.374836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.374836 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.001 local terms energy: -152.305403 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -537.227650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.227650 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.001 local terms energy: -148.029409 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -526.280574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.280574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.280574 (E_RNA) where: Base-Base interactions energy: -380.508 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.122 local terms energy: -145.650542 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -509.897270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.897270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897270 (E_RNA) where: Base-Base interactions energy: -377.080 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.009 local terms energy: -132.807980 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -513.539589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.539589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.539589 (E_RNA) where: Base-Base interactions energy: -371.584 where: short stacking energy: -141.457 Base-Backbone interact. energy: -0.305 local terms energy: -142.080438 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -510.613315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.613315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.613315 (E_RNA) where: Base-Base interactions energy: -370.547 where: short stacking energy: -141.421 Base-Backbone interact. energy: -0.003 local terms energy: -140.593413 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -484.333477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.333477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.333477 (E_RNA) where: Base-Base interactions energy: -354.798 where: short stacking energy: -132.724 Base-Backbone interact. energy: -0.003 local terms energy: -130.961996 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -44.601 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -494.444323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.444323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.444323 (E_RNA) where: Base-Base interactions energy: -365.643 where: short stacking energy: -141.357 Base-Backbone interact. energy: -0.041 local terms energy: -128.759785 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -453.293847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.293847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.293847 (E_RNA) where: Base-Base interactions energy: -327.123 where: short stacking energy: -124.528 Base-Backbone interact. energy: -0.187 local terms energy: -126.460660 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -454.531044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.531044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.531044 (E_RNA) where: Base-Base interactions energy: -336.235 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.004 local terms energy: -118.291619 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -39.145 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: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -541.487009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.487009 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.000 local terms energy: -146.875303 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -538.286068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.286068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.286068 (E_RNA) where: Base-Base interactions energy: -394.354 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.001 local terms energy: -144.663321 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -528.333485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.333485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.333485 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.006 local terms energy: -139.631656 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -520.596314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.596314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.596314 (E_RNA) where: Base-Base interactions energy: -375.361 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.023 local terms energy: -145.213079 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -518.010136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.010136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.010136 (E_RNA) where: Base-Base interactions energy: -381.292 where: short stacking energy: -143.695 Base-Backbone interact. energy: -0.255 local terms energy: -136.462711 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -505.352254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.352254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.352254 (E_RNA) where: Base-Base interactions energy: -378.889 where: short stacking energy: -142.897 Base-Backbone interact. energy: -0.241 local terms energy: -126.345502 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -501.293736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.293736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.293736 (E_RNA) where: Base-Base interactions energy: -362.174 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.004 local terms energy: -139.115642 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -469.958759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.958759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.958759 (E_RNA) where: Base-Base interactions energy: -342.749 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.148 local terms energy: -127.061756 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -475.985301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.985301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.985301 (E_RNA) where: Base-Base interactions energy: -345.089 where: short stacking energy: -134.885 Base-Backbone interact. energy: -0.003 local terms energy: -130.894029 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -420.691234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.691234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.691234 (E_RNA) where: Base-Base interactions energy: -290.672 where: short stacking energy: -116.111 Base-Backbone interact. energy: 0.897 local terms energy: -131.482008 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -539.029368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.029368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.029368 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.001 local terms energy: -143.263830 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -533.368191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.368191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.368191 (E_RNA) where: Base-Base interactions energy: -384.169 where: short stacking energy: -143.411 Base-Backbone interact. energy: -0.002 local terms energy: -149.196868 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -529.805913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.805913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.805913 (E_RNA) where: Base-Base interactions energy: -389.881 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.042 local terms energy: -139.883166 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -528.771479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.771479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.771479 (E_RNA) where: Base-Base interactions energy: -385.733 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.156 local terms energy: -142.882271 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -525.868704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.868704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.868704 (E_RNA) where: Base-Base interactions energy: -382.068 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.280 local terms energy: -143.711096 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -498.884051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.884051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.884051 (E_RNA) where: Base-Base interactions energy: -375.529 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.003 local terms energy: -124.055839 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -495.983319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.983319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.983319 (E_RNA) where: Base-Base interactions energy: -369.340 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.007 local terms energy: -126.635651 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -448.769849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.769849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.769849 (E_RNA) where: Base-Base interactions energy: -329.330 where: short stacking energy: -125.647 Base-Backbone interact. energy: -0.003 local terms energy: -119.437586 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -38.503 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -485.135384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.135384 (E_RNA) where: Base-Base interactions energy: -361.174 where: short stacking energy: -134.927 Base-Backbone interact. energy: -0.076 local terms energy: -123.884720 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -486.917962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.917962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.917962 (E_RNA) where: Base-Base interactions energy: -359.019 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.002 local terms energy: -128.578910 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -533.816930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.816930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.816930 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.001 local terms energy: -147.406274 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -536.403999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.403999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.403999 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.002 local terms energy: -139.767914 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -529.206459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.206459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.206459 (E_RNA) where: Base-Base interactions energy: -375.745 where: short stacking energy: -146.876 Base-Backbone interact. energy: -0.000 local terms energy: -153.460602 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -518.343898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.343898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.343898 (E_RNA) where: Base-Base interactions energy: -386.631 where: short stacking energy: -146.108 Base-Backbone interact. energy: -0.001 local terms energy: -131.728469 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -517.037856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.037856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.037856 (E_RNA) where: Base-Base interactions energy: -377.936 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.001 local terms energy: -139.100822 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -497.832216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.832216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.832216 (E_RNA) where: Base-Base interactions energy: -367.940 where: short stacking energy: -141.559 Base-Backbone interact. energy: 0.957 local terms energy: -135.549690 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -496.842474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.842474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.842474 (E_RNA) where: Base-Base interactions energy: -360.697 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.030 local terms energy: -136.114803 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -461.651695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.651695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.651695 (E_RNA) where: Base-Base interactions energy: -336.673 where: short stacking energy: -128.529 Base-Backbone interact. energy: 1.024 local terms energy: -126.252780 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -467.308791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.308791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308791 (E_RNA) where: Base-Base interactions energy: -347.631 where: short stacking energy: -135.939 Base-Backbone interact. energy: -0.002 local terms energy: -119.676159 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -442.855154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.855154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.855154 (E_RNA) where: Base-Base interactions energy: -337.998 where: short stacking energy: -127.917 Base-Backbone interact. energy: -0.079 local terms energy: -104.778998 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -36.487 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: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -540.406026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.406026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.406026 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.003 local terms energy: -150.904654 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -46.697 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -536.056012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.056012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.056012 (E_RNA) where: Base-Base interactions energy: -387.268 where: short stacking energy: -147.628 Base-Backbone interact. energy: -0.077 local terms energy: -148.710825 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -523.029984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.029984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.029984 (E_RNA) where: Base-Base interactions energy: -388.614 where: short stacking energy: -146.643 Base-Backbone interact. energy: -0.000 local terms energy: -134.415353 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -43.598 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: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -522.037366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.037366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.037366 (E_RNA) where: Base-Base interactions energy: -380.389 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.042 local terms energy: -141.643491 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -514.351056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.351056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.351056 (E_RNA) where: Base-Base interactions energy: -374.053 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.001 local terms energy: -140.662804 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -510.499418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.499418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.499418 (E_RNA) where: Base-Base interactions energy: -364.506 where: short stacking energy: -143.707 Base-Backbone interact. energy: -0.001 local terms energy: -145.992041 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -44.859 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: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -499.777934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.777934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.777934 (E_RNA) where: Base-Base interactions energy: -373.048 where: short stacking energy: -137.702 Base-Backbone interact. energy: -0.283 local terms energy: -127.006981 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -502.927342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.927342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.927342 (E_RNA) where: Base-Base interactions energy: -361.968 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.002 local terms energy: -140.957000 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -480.538771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.538771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.538771 (E_RNA) where: Base-Base interactions energy: -361.760 where: short stacking energy: -134.119 Base-Backbone interact. energy: -0.003 local terms energy: -119.526579 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -382.623196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.623196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.623196 (E_RNA) where: Base-Base interactions energy: -278.032 where: short stacking energy: -112.622 Base-Backbone interact. energy: 1.275 local terms energy: -105.866037 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -33.358 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: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -549.949252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.949252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.949252 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.290 local terms energy: -157.595595 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.480 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -537.575792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.575792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.575792 (E_RNA) where: Base-Base interactions energy: -387.233 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.001 local terms energy: -150.342117 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -527.929922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.929922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.929922 (E_RNA) where: Base-Base interactions energy: -383.655 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.292 local terms energy: -143.982699 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -43.688 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -518.914893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.914893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.914893 (E_RNA) where: Base-Base interactions energy: -375.245 where: short stacking energy: -139.975 Base-Backbone interact. energy: -0.057 local terms energy: -145.208714 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -505.941423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.941423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.941423 (E_RNA) where: Base-Base interactions energy: -374.649 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.019 local terms energy: -131.614596 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -507.383341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.383341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.383341 (E_RNA) where: Base-Base interactions energy: -374.182 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.002 local terms energy: -133.199514 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -511.469247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.469247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.469247 (E_RNA) where: Base-Base interactions energy: -364.307 where: short stacking energy: -141.568 Base-Backbone interact. energy: -0.000 local terms energy: -147.486745 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -496.856567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.856567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.856567 (E_RNA) where: Base-Base interactions energy: -364.006 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.481 local terms energy: -133.113334 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -478.509390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.509390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.509390 (E_RNA) where: Base-Base interactions energy: -367.412 where: short stacking energy: -139.813 Base-Backbone interact. energy: -0.003 local terms energy: -111.094096 where: bonds (distance) C4'-P energy: -6.615 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -424.435879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.435879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.435879 (E_RNA) where: Base-Base interactions energy: -309.647 where: short stacking energy: -117.831 Base-Backbone interact. energy: 0.638 local terms energy: -115.426243 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -33.998 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: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -540.471463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.471463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.471463 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -144.289 Base-Backbone interact. energy: -0.002 local terms energy: -152.948431 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -538.033081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.033081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.033081 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.002 local terms energy: -149.882474 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -531.207912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.207912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.207912 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.006 local terms energy: -143.467036 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -513.880083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.880083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.880083 (E_RNA) where: Base-Base interactions energy: -376.467 where: short stacking energy: -146.217 Base-Backbone interact. energy: -0.001 local terms energy: -138.150393 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -513.574899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.574899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.574899 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -146.121 Base-Backbone interact. energy: -0.140 local terms energy: -131.456273 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -504.915955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.915955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.915955 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -137.565 Base-Backbone interact. energy: -0.048 local terms energy: -131.475403 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -497.703366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.703366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.703366 (E_RNA) where: Base-Base interactions energy: -366.730 where: short stacking energy: -135.874 Base-Backbone interact. energy: -0.001 local terms energy: -131.990668 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -499.928565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.928565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.928565 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -141.269 Base-Backbone interact. energy: -0.245 local terms energy: -141.906776 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -476.444404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.444404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.444404 (E_RNA) where: Base-Base interactions energy: -356.791 where: short stacking energy: -139.370 Base-Backbone interact. energy: -0.001 local terms energy: -120.050589 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -444.315671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.315671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.315671 (E_RNA) where: Base-Base interactions energy: -323.989 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.159 local terms energy: -120.167222 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -548.417816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.417816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.417816 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.041 local terms energy: -149.575497 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -530.337088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.337088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.337088 (E_RNA) where: Base-Base interactions energy: -387.807 where: short stacking energy: -146.979 Base-Backbone interact. energy: -0.298 local terms energy: -142.231923 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -46.025 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: 349 Temperature: 1.000000 Total energy: -531.647567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.647567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.647567 (E_RNA) where: Base-Base interactions energy: -391.740 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.212 local terms energy: -139.694672 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -515.986935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.986935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.986935 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -148.771 Base-Backbone interact. energy: -0.003 local terms energy: -137.337303 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -527.970863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.970863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.970863 (E_RNA) where: Base-Base interactions energy: -385.959 where: short stacking energy: -148.209 Base-Backbone interact. energy: -0.001 local terms energy: -144.468462 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -506.996167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.996167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.996167 (E_RNA) where: Base-Base interactions energy: -367.581 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.000 local terms energy: -139.414557 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -498.781550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.781550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.781550 (E_RNA) where: Base-Base interactions energy: -356.439 where: short stacking energy: -132.968 Base-Backbone interact. energy: -0.575 local terms energy: -142.650120 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -487.578784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.578784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.578784 (E_RNA) where: Base-Base interactions energy: -356.168 where: short stacking energy: -133.755 Base-Backbone interact. energy: -0.023 local terms energy: -132.142429 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -477.574195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.574195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.574195 (E_RNA) where: Base-Base interactions energy: -353.666 where: short stacking energy: -136.158 Base-Backbone interact. energy: -0.016 local terms energy: -125.108164 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -439.817201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.817201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.817201 (E_RNA) where: Base-Base interactions energy: -317.779 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.037 local terms energy: -122.334373 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -538.401795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.401795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.401795 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.047 local terms energy: -148.682196 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -524.422446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.422446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.422446 (E_RNA) where: Base-Base interactions energy: -386.566 where: short stacking energy: -148.661 Base-Backbone interact. energy: -0.002 local terms energy: -137.854626 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -532.099832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.099832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.099832 (E_RNA) where: Base-Base interactions energy: -378.541 where: short stacking energy: -147.457 Base-Backbone interact. energy: -0.017 local terms energy: -153.541642 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -532.766628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.766628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.766628 (E_RNA) where: Base-Base interactions energy: -392.720 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.002 local terms energy: -140.044646 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -515.433731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.433731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.433731 (E_RNA) where: Base-Base interactions energy: -380.635 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.711 local terms energy: -136.556158 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -511.440787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.440787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.440787 (E_RNA) where: Base-Base interactions energy: -370.800 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.696 local terms energy: -142.887055 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -499.549997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.549997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.549997 (E_RNA) where: Base-Base interactions energy: -369.037 where: short stacking energy: -131.170 Base-Backbone interact. energy: -0.001 local terms energy: -130.512031 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -44.272 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: 350 Temperature: 1.250000 Total energy: -477.883052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.883052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.883052 (E_RNA) where: Base-Base interactions energy: -350.994 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.001 local terms energy: -126.888391 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -481.522647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.522647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.522647 (E_RNA) where: Base-Base interactions energy: -361.063 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.042 local terms energy: -120.501810 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -463.714115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.714115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.714115 (E_RNA) where: Base-Base interactions energy: -339.348 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.000 local terms energy: -125.060588 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -532.780560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.780560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.780560 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -147.269 Base-Backbone interact. energy: -0.001 local terms energy: -146.925870 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -44.712 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -525.014440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.014440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.014440 (E_RNA) where: Base-Base interactions energy: -390.023 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.124 local terms energy: -134.866876 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -41.541 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -533.910427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.910427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.910427 (E_RNA) where: Base-Base interactions energy: -385.284 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.010 local terms energy: -148.616870 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -523.896937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.896937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.896937 (E_RNA) where: Base-Base interactions energy: -381.833 where: short stacking energy: -139.942 Base-Backbone interact. energy: -0.001 local terms energy: -142.314230 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -518.729760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.729760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.729760 (E_RNA) where: Base-Base interactions energy: -377.974 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.003 local terms energy: -142.275823 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -515.025596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.025596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.025596 (E_RNA) where: Base-Base interactions energy: -368.733 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.000 local terms energy: -146.292414 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -44.945 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: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -485.974509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.974509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.974509 (E_RNA) where: Base-Base interactions energy: -349.537 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.006 local terms energy: -136.456429 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -465.501784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.501784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.501784 (E_RNA) where: Base-Base interactions energy: -343.491 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.259 local terms energy: -122.719534 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -484.472911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.472911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.472911 (E_RNA) where: Base-Base interactions energy: -355.793 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.007 local terms energy: -128.672923 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -475.525270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.525270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.525270 (E_RNA) where: Base-Base interactions energy: -356.282 where: short stacking energy: -137.874 Base-Backbone interact. energy: -0.293 local terms energy: -119.164599 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -530.359250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.359250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.359250 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.001 local terms energy: -154.048649 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -528.362441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.362441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.362441 (E_RNA) where: Base-Base interactions energy: -383.893 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.001 local terms energy: -144.468164 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -45.469 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: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -530.501202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.501202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.501202 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.001 local terms energy: -133.204063 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -515.349848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.349848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.349848 (E_RNA) where: Base-Base interactions energy: -380.269 where: short stacking energy: -148.853 Base-Backbone interact. energy: -0.009 local terms energy: -136.892062 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -517.741863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.741863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.741863 (E_RNA) where: Base-Base interactions energy: -370.856 where: short stacking energy: -148.163 Base-Backbone interact. energy: -0.002 local terms energy: -146.884020 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -502.275619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.275619 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.001 local terms energy: -143.316931 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -493.945151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.945151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.945151 (E_RNA) where: Base-Base interactions energy: -361.103 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.004 local terms energy: -133.576645 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -478.551657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.551657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.551657 (E_RNA) where: Base-Base interactions energy: -349.568 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.615 local terms energy: -128.368601 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -472.835084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.835084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.835084 (E_RNA) where: Base-Base interactions energy: -347.560 where: short stacking energy: -132.282 Base-Backbone interact. energy: -0.005 local terms energy: -126.322152 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -468.063998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.063998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.063998 (E_RNA) where: Base-Base interactions energy: -345.475 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.010 local terms energy: -122.579221 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -535.510242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.510242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.510242 (E_RNA) where: Base-Base interactions energy: -387.681 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.002 local terms energy: -147.827027 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -44.615 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: 353 Temperature: 0.950000 Total energy: -534.206749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.206749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.206749 (E_RNA) where: Base-Base interactions energy: -385.031 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.005 local terms energy: -149.170412 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -46.787 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -529.482307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.482307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.482307 (E_RNA) where: Base-Base interactions energy: -378.569 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.853 local terms energy: -150.059372 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -527.830519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.830519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830519 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.000 local terms energy: -147.183931 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -506.398936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.398936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.398936 (E_RNA) where: Base-Base interactions energy: -365.190 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.053 local terms energy: -141.635484 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -517.651036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.651036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.651036 (E_RNA) where: Base-Base interactions energy: -380.585 where: short stacking energy: -143.168 Base-Backbone interact. energy: -0.001 local terms energy: -137.065387 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -41.866 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -497.659598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.659598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.659598 (E_RNA) where: Base-Base interactions energy: -358.674 where: short stacking energy: -137.751 Base-Backbone interact. energy: -0.125 local terms energy: -138.860991 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -43.930 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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -477.826933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.826933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.826933 (E_RNA) where: Base-Base interactions energy: -352.382 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.011 local terms energy: -125.433582 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -459.763337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.763337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.763337 (E_RNA) where: Base-Base interactions energy: -338.644 where: short stacking energy: -128.487 Base-Backbone interact. energy: -0.048 local terms energy: -121.838951 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -447.454743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.454743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.454743 (E_RNA) where: Base-Base interactions energy: -320.726 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.412 local terms energy: -126.316882 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -543.022523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.022523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.022523 (E_RNA) where: Base-Base interactions energy: -390.178 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.131 local terms energy: -152.713574 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -532.251341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.251341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.251341 (E_RNA) where: Base-Base interactions energy: -384.134 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.004 local terms energy: -148.271106 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -527.310319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.310319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.310319 (E_RNA) where: Base-Base interactions energy: -379.290 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.002 local terms energy: -148.017970 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -524.569374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.569374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.569374 (E_RNA) where: Base-Base interactions energy: -374.369 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.001 local terms energy: -150.720386 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -501.861268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.861268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.861268 (E_RNA) where: Base-Base interactions energy: -364.675 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.158 local terms energy: -137.052912 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -494.730525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.730525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.730525 (E_RNA) where: Base-Base interactions energy: -361.829 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.043 local terms energy: -132.858434 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -41.235 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: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -496.050433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.050433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.050433 (E_RNA) where: Base-Base interactions energy: -365.791 where: short stacking energy: -136.646 Base-Backbone interact. energy: -0.122 local terms energy: -131.235748 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -498.288863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.288863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.288863 (E_RNA) where: Base-Base interactions energy: -359.549 where: short stacking energy: -133.810 Base-Backbone interact. energy: -0.157 local terms energy: -138.802163 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -431.582890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.582890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.582890 (E_RNA) where: Base-Base interactions energy: -312.474 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.947 local terms energy: -118.562303 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -417.185828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.185828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.185828 (E_RNA) where: Base-Base interactions energy: -308.320 where: short stacking energy: -115.995 Base-Backbone interact. energy: -0.614 local terms energy: -108.252245 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -14.412 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: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -538.567822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.567822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.567822 (E_RNA) where: Base-Base interactions energy: -393.157 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.001 local terms energy: -145.409670 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -531.888379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.888379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.888379 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.003 local terms energy: -141.733802 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -527.155157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.155157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.155157 (E_RNA) where: Base-Base interactions energy: -380.166 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.000 local terms energy: -146.988617 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -516.699450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.699450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.699450 (E_RNA) where: Base-Base interactions energy: -373.938 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.003 local terms energy: -142.758395 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -518.345739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.345739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.345739 (E_RNA) where: Base-Base interactions energy: -378.993 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.001 local terms energy: -139.351098 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -504.397483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.397483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.397483 (E_RNA) where: Base-Base interactions energy: -373.283 where: short stacking energy: -140.437 Base-Backbone interact. energy: -0.168 local terms energy: -130.946629 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -41.762 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: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -495.663179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.663179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.663179 (E_RNA) where: Base-Base interactions energy: -360.430 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.579 local terms energy: -134.653735 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -490.867579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.867579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.867579 (E_RNA) where: Base-Base interactions energy: -358.710 where: short stacking energy: -135.140 Base-Backbone interact. energy: -0.295 local terms energy: -132.104249 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -412.241041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.241041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.241041 (E_RNA) where: Base-Base interactions energy: -294.262 where: short stacking energy: -111.207 Base-Backbone interact. energy: -0.144 local terms energy: -117.834618 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -475.131520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.131520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.131520 (E_RNA) where: Base-Base interactions energy: -347.355 where: short stacking energy: -136.896 Base-Backbone interact. energy: -0.237 local terms energy: -127.539684 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -42.619 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: 356 Temperature: 0.900000 Total energy: -543.874476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.874476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.874476 (E_RNA) where: Base-Base interactions energy: -392.130 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.165 local terms energy: -151.579435 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -535.795798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795798 (E_RNA) where: Base-Base interactions energy: -389.108 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.001 local terms energy: -146.686623 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -523.692917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.692917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.692917 (E_RNA) where: Base-Base interactions energy: -383.413 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.709 local terms energy: -139.570282 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -520.507846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.507846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.507846 (E_RNA) where: Base-Base interactions energy: -381.345 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.000 local terms energy: -139.162757 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -498.069425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.069425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.069425 (E_RNA) where: Base-Base interactions energy: -364.652 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.001 local terms energy: -135.195659 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -515.937151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.937151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.937151 (E_RNA) where: Base-Base interactions energy: -377.555 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.292 local terms energy: -138.089642 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -475.582898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.582898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.582898 (E_RNA) where: Base-Base interactions energy: -356.546 where: short stacking energy: -133.942 Base-Backbone interact. energy: -0.596 local terms energy: -118.526570 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -474.400458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.400458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.400458 (E_RNA) where: Base-Base interactions energy: -348.818 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.124 local terms energy: -125.459667 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -475.308024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.308024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.308024 (E_RNA) where: Base-Base interactions energy: -345.708 where: short stacking energy: -126.347 Base-Backbone interact. energy: -0.005 local terms energy: -130.625334 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -451.018011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.018011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.018011 (E_RNA) where: Base-Base interactions energy: -321.011 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.013 local terms energy: -132.844522 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -543.849735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.849735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.849735 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.001 local terms energy: -150.490662 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -42.719 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -539.455327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.455327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.455327 (E_RNA) where: Base-Base interactions energy: -388.937 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.002 local terms energy: -150.515677 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -529.478255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.478255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.478255 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.001 local terms energy: -142.988036 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -511.080213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.080213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.080213 (E_RNA) where: Base-Base interactions energy: -383.430 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.001 local terms energy: -128.677534 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -514.315679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.315679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.315679 (E_RNA) where: Base-Base interactions energy: -367.815 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.000 local terms energy: -146.500973 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -513.576689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.576689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.576689 (E_RNA) where: Base-Base interactions energy: -372.549 where: short stacking energy: -143.574 Base-Backbone interact. energy: -0.002 local terms energy: -141.025231 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -503.484718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.484718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.484718 (E_RNA) where: Base-Base interactions energy: -370.018 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.001 local terms energy: -133.670998 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -497.839948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.839948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.839948 (E_RNA) where: Base-Base interactions energy: -369.549 where: short stacking energy: -144.070 Base-Backbone interact. energy: -0.033 local terms energy: -128.257095 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -453.721231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.721231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.721231 (E_RNA) where: Base-Base interactions energy: -335.632 where: short stacking energy: -129.728 Base-Backbone interact. energy: 0.212 local terms energy: -118.301309 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -478.123614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.123614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.123614 (E_RNA) where: Base-Base interactions energy: -357.720 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.231 local terms energy: -120.780386 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -546.171419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.171419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.171419 (E_RNA) where: Base-Base interactions energy: -401.642 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.000 local terms energy: -144.546586 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -534.515487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.515487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.515487 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.004 local terms energy: -141.105605 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -534.800521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.800521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.800521 (E_RNA) where: Base-Base interactions energy: -379.965 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.773 local terms energy: -154.063076 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -516.445311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.445311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.445311 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.149 local terms energy: -132.157896 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -530.480010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.480010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.480010 (E_RNA) where: Base-Base interactions energy: -382.931 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.000 local terms energy: -147.548459 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -506.700449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.700449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.700449 (E_RNA) where: Base-Base interactions energy: -374.111 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.042 local terms energy: -135.359085 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -481.207099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.207099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.207099 (E_RNA) where: Base-Base interactions energy: -350.587 where: short stacking energy: -132.073 Base-Backbone interact. energy: -0.001 local terms energy: -130.804040 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -481.609190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.609190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.609190 (E_RNA) where: Base-Base interactions energy: -345.904 where: short stacking energy: -129.500 Base-Backbone interact. energy: -0.002 local terms energy: -135.954463 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -463.583382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.583382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.583382 (E_RNA) where: Base-Base interactions energy: -346.638 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.124 local terms energy: -118.641486 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -437.727296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.727296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.727296 (E_RNA) where: Base-Base interactions energy: -316.778 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.130 local terms energy: -120.819814 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -539.743245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.743245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.743245 (E_RNA) where: Base-Base interactions energy: -388.810 where: short stacking energy: -149.728 Base-Backbone interact. energy: -0.001 local terms energy: -150.943020 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -532.927814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.927814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.927814 (E_RNA) where: Base-Base interactions energy: -387.101 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.016 local terms energy: -145.811121 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -532.420710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.420710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.420710 (E_RNA) where: Base-Base interactions energy: -391.087 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.239 local terms energy: -141.993262 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -527.093100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.093100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.093100 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.216 local terms energy: -149.127889 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -511.933122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.933122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.933122 (E_RNA) where: Base-Base interactions energy: -379.506 where: short stacking energy: -145.154 Base-Backbone interact. energy: 2.445 local terms energy: -134.872204 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -43.892 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -482.985847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.985847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.985847 (E_RNA) where: Base-Base interactions energy: -361.056 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.163 local terms energy: -121.766614 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -488.355870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.355870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.355870 (E_RNA) where: Base-Base interactions energy: -361.485 where: short stacking energy: -132.447 Base-Backbone interact. energy: -0.200 local terms energy: -126.723428 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -487.625018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.625018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.625018 (E_RNA) where: Base-Base interactions energy: -365.778 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.008 local terms energy: -121.838665 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -422.613347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.613347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.613347 (E_RNA) where: Base-Base interactions energy: -307.617 where: short stacking energy: -117.953 Base-Backbone interact. energy: -0.072 local terms energy: -114.924832 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -457.955653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.955653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.955653 (E_RNA) where: Base-Base interactions energy: -336.391 where: short stacking energy: -133.620 Base-Backbone interact. energy: -0.239 local terms energy: -121.325869 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.249 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -534.901469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.901469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.901469 (E_RNA) where: Base-Base interactions energy: -390.609 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.001 local terms energy: -144.427282 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -539.613558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.613558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.613558 (E_RNA) where: Base-Base interactions energy: -388.149 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.003 local terms energy: -151.461422 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -538.172188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.172188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.172188 (E_RNA) where: Base-Base interactions energy: -390.289 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.014 local terms energy: -147.869267 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -517.729706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.729706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.729706 (E_RNA) where: Base-Base interactions energy: -381.038 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.000 local terms energy: -136.799173 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -524.510104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.510104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.510104 (E_RNA) where: Base-Base interactions energy: -381.395 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.000 local terms energy: -143.114520 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -42.752 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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -501.618138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.618138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.618138 (E_RNA) where: Base-Base interactions energy: -368.482 where: short stacking energy: -140.486 Base-Backbone interact. energy: -0.002 local terms energy: -133.567645 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -20.867 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: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -503.846286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.846286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.846286 (E_RNA) where: Base-Base interactions energy: -368.313 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.001 local terms energy: -135.532387 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -482.143231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.143231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.143231 (E_RNA) where: Base-Base interactions energy: -359.113 where: short stacking energy: -130.009 Base-Backbone interact. energy: -0.025 local terms energy: -123.004868 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -466.690369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.690369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.690369 (E_RNA) where: Base-Base interactions energy: -343.061 where: short stacking energy: -128.284 Base-Backbone interact. energy: -0.008 local terms energy: -123.621271 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -40.660 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: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -433.658979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.658979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.658979 (E_RNA) where: Base-Base interactions energy: -324.629 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.062 local terms energy: -108.968482 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -543.529268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.529268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.529268 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.001 local terms energy: -157.886000 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -44.527 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: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -532.317440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.317440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.317440 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -150.229 Base-Backbone interact. energy: 0.679 local terms energy: -143.427380 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -536.110464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.110464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.110464 (E_RNA) where: Base-Base interactions energy: -389.464 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.001 local terms energy: -146.646140 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -518.262709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.262709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.262709 (E_RNA) where: Base-Base interactions energy: -372.920 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.005 local terms energy: -145.338058 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -44.422 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -514.763684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.763684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.763684 (E_RNA) where: Base-Base interactions energy: -378.567 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.079 local terms energy: -136.117429 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -498.860108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.860108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.860108 (E_RNA) where: Base-Base interactions energy: -367.148 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.001 local terms energy: -132.326818 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -480.766334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.766334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.766334 (E_RNA) where: Base-Base interactions energy: -352.057 where: short stacking energy: -131.987 Base-Backbone interact. energy: -0.011 local terms energy: -128.698797 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -485.647854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.647854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.647854 (E_RNA) where: Base-Base interactions energy: -354.803 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.001 local terms energy: -130.843039 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -458.007928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.007928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.007928 (E_RNA) where: Base-Base interactions energy: -334.526 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.040 local terms energy: -123.442139 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -432.974051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.974051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.974051 (E_RNA) where: Base-Base interactions energy: -317.847 where: short stacking energy: -123.177 Base-Backbone interact. energy: -0.140 local terms energy: -114.986987 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -34.635 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: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -537.187568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.187568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.187568 (E_RNA) where: Base-Base interactions energy: -390.413 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.001 local terms energy: -146.773525 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -527.751079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.751079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.751079 (E_RNA) where: Base-Base interactions energy: -383.286 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.001 local terms energy: -144.463657 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -519.308368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.308368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.308368 (E_RNA) where: Base-Base interactions energy: -382.308 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.001 local terms energy: -136.998584 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -521.384168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.384168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.384168 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -147.381 Base-Backbone interact. energy: -0.241 local terms energy: -139.012510 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -515.480903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.480903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.480903 (E_RNA) where: Base-Base interactions energy: -371.773 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.004 local terms energy: -143.704193 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -492.631669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.631669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.631669 (E_RNA) where: Base-Base interactions energy: -357.251 where: short stacking energy: -138.886 Base-Backbone interact. energy: -0.052 local terms energy: -138.150543 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -506.800564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.800564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.800564 (E_RNA) where: Base-Base interactions energy: -364.626 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.001 local terms energy: -142.173450 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -45.056 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: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -484.389436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.389436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.389436 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.004 local terms energy: -120.351739 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -480.192803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.192803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.192803 (E_RNA) where: Base-Base interactions energy: -350.345 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.162 local terms energy: -129.685399 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -419.948668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.948668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.948668 (E_RNA) where: Base-Base interactions energy: -312.728 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.008 local terms energy: -107.213420 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -38.282 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: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -540.981888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.981888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.981888 (E_RNA) where: Base-Base interactions energy: -391.293 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.003 local terms energy: -149.685577 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -528.323267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.323267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.323267 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.131 local terms energy: -146.202331 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -516.965415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.965415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.965415 (E_RNA) where: Base-Base interactions energy: -375.503 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.575 local terms energy: -140.961343 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -515.265667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.265667 (E_RNA) where: Base-Base interactions energy: -378.894 where: short stacking energy: -142.350 Base-Backbone interact. energy: -0.002 local terms energy: -136.370229 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -526.105866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.105866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.105866 (E_RNA) where: Base-Base interactions energy: -370.285 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.578 local terms energy: -155.242574 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -507.864140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.864140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.864140 (E_RNA) where: Base-Base interactions energy: -378.507 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.218 local terms energy: -129.262077 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -510.741403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.741403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.741403 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.002 local terms energy: -136.737928 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -496.335754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.335754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.335754 (E_RNA) where: Base-Base interactions energy: -359.604 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.436 local terms energy: -136.295591 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -45.641 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: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -479.923760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.923760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.923760 (E_RNA) where: Base-Base interactions energy: -356.231 where: short stacking energy: -137.260 Base-Backbone interact. energy: 1.423 local terms energy: -125.116208 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -416.852696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.852696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.852696 (E_RNA) where: Base-Base interactions energy: -300.453 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.387 local terms energy: -116.521398 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -534.796244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.796244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.796244 (E_RNA) where: Base-Base interactions energy: -380.112 where: short stacking energy: -143.467 Base-Backbone interact. energy: -0.002 local terms energy: -154.681524 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -542.441756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.441756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.441756 (E_RNA) where: Base-Base interactions energy: -395.568 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.041 local terms energy: -146.832921 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -519.877370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.877370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.877370 (E_RNA) where: Base-Base interactions energy: -380.766 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.014 local terms energy: -139.097477 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -520.080869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.080869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.080869 (E_RNA) where: Base-Base interactions energy: -377.896 where: short stacking energy: -137.818 Base-Backbone interact. energy: -0.129 local terms energy: -143.027315 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -516.900698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.900698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.900698 (E_RNA) where: Base-Base interactions energy: -380.513 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.001 local terms energy: -137.396111 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -509.108648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.108648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.108648 (E_RNA) where: Base-Base interactions energy: -371.891 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.299 local terms energy: -136.919064 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -481.333315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.333315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.333315 (E_RNA) where: Base-Base interactions energy: -350.128 where: short stacking energy: -137.779 Base-Backbone interact. energy: -0.580 local terms energy: -130.625325 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -41.353 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: 364 Temperature: 1.250000 Total energy: -499.459837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.459837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.459837 (E_RNA) where: Base-Base interactions energy: -362.863 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.241 local terms energy: -136.355715 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -44.217 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -421.139079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.139079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.139079 (E_RNA) where: Base-Base interactions energy: -292.883 where: short stacking energy: -112.520 Base-Backbone interact. energy: -0.596 local terms energy: -131.240990 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -463.560796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.560796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.560796 (E_RNA) where: Base-Base interactions energy: -340.305 where: short stacking energy: -128.660 Base-Backbone interact. energy: -0.028 local terms energy: -123.227621 where: bonds (distance) C4'-P energy: -10.188 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -539.903726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.903726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.903726 (E_RNA) where: Base-Base interactions energy: -394.119 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.211 local terms energy: -145.573358 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -44.176 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: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -533.761362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.761362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.761362 (E_RNA) where: Base-Base interactions energy: -386.483 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.001 local terms energy: -147.436901 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -529.013166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.013166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.013166 (E_RNA) where: Base-Base interactions energy: -390.442 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.042 local terms energy: -139.342126 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -511.135144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.135144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.135144 (E_RNA) where: Base-Base interactions energy: -381.221 where: short stacking energy: -147.981 Base-Backbone interact. energy: -0.587 local terms energy: -130.656196 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -507.183512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.183512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.183512 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.003 local terms energy: -136.148782 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -517.063738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.063738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.063738 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.001 local terms energy: -143.001526 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -501.944139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.944139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.944139 (E_RNA) where: Base-Base interactions energy: -372.663 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.012 local terms energy: -129.859516 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -490.921235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.921235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.921235 (E_RNA) where: Base-Base interactions energy: -359.393 where: short stacking energy: -136.350 Base-Backbone interact. energy: -0.005 local terms energy: -131.523476 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -466.969647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.969647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.969647 (E_RNA) where: Base-Base interactions energy: -351.778 where: short stacking energy: -130.794 Base-Backbone interact. energy: 0.171 local terms energy: -119.667119 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -459.800704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.800704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.800704 (E_RNA) where: Base-Base interactions energy: -335.903 where: short stacking energy: -124.831 Base-Backbone interact. energy: 0.390 local terms energy: -125.378186 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -534.763294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.763294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.763294 (E_RNA) where: Base-Base interactions energy: -387.249 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.001 local terms energy: -147.513323 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -521.756118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.756118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.756118 (E_RNA) where: Base-Base interactions energy: -383.519 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.000 local terms energy: -139.170400 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -529.705618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.705618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.705618 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.002 local terms energy: -134.316437 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -507.870705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.870705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.870705 (E_RNA) where: Base-Base interactions energy: -374.948 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.001 local terms energy: -134.229320 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -519.283290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.283290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.283290 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.003 local terms energy: -141.673845 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -512.904319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.904319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.904319 (E_RNA) where: Base-Base interactions energy: -379.665 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.014 local terms energy: -133.225737 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -500.274408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.274408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.274408 (E_RNA) where: Base-Base interactions energy: -371.926 where: short stacking energy: -143.385 Base-Backbone interact. energy: -0.001 local terms energy: -129.615108 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -479.033422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.033422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.033422 (E_RNA) where: Base-Base interactions energy: -352.347 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.013 local terms energy: -126.673401 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -468.579945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.579945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.579945 (E_RNA) where: Base-Base interactions energy: -356.279 where: short stacking energy: -132.123 Base-Backbone interact. energy: -0.003 local terms energy: -112.297551 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -464.771878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.771878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.771878 (E_RNA) where: Base-Base interactions energy: -330.486 where: short stacking energy: -125.168 Base-Backbone interact. energy: -0.002 local terms energy: -134.283544 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -535.521865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.521865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.521865 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -148.185 Base-Backbone interact. energy: -0.002 local terms energy: -149.106963 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -534.937191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.937191 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.000 local terms energy: -147.340853 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -526.521887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.521887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.521887 (E_RNA) where: Base-Base interactions energy: -386.396 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.001 local terms energy: -140.125588 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -528.515955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.515955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.515955 (E_RNA) where: Base-Base interactions energy: -385.149 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.290 local terms energy: -143.076507 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -44.618 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -502.417057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.417057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.417057 (E_RNA) where: Base-Base interactions energy: -378.764 where: short stacking energy: -146.797 Base-Backbone interact. energy: -0.002 local terms energy: -123.670323 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -510.299848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.299848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.299848 (E_RNA) where: Base-Base interactions energy: -367.787 where: short stacking energy: -143.407 Base-Backbone interact. energy: -0.239 local terms energy: -142.273750 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -518.598488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.598488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.598488 (E_RNA) where: Base-Base interactions energy: -379.169 where: short stacking energy: -143.790 Base-Backbone interact. energy: -0.002 local terms energy: -139.467693 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -466.406431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.406431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.406431 (E_RNA) where: Base-Base interactions energy: -347.701 where: short stacking energy: -133.472 Base-Backbone interact. energy: -0.028 local terms energy: -119.600636 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -485.954435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.954435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.954435 (E_RNA) where: Base-Base interactions energy: -373.096 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.039 local terms energy: -112.819912 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -470.997568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.997568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.997568 (E_RNA) where: Base-Base interactions energy: -345.421 where: short stacking energy: -123.370 Base-Backbone interact. energy: -0.007 local terms energy: -125.569140 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -40.805 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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -532.663939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.663939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663939 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.066 local terms energy: -146.050628 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -535.848345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.848345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.848345 (E_RNA) where: Base-Base interactions energy: -384.529 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.001 local terms energy: -151.318225 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -529.785205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.785205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.785205 (E_RNA) where: Base-Base interactions energy: -381.341 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.000 local terms energy: -148.443636 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -524.448682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.448682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.448682 (E_RNA) where: Base-Base interactions energy: -382.827 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.241 local terms energy: -141.381376 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -503.289314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.289314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.289314 (E_RNA) where: Base-Base interactions energy: -374.264 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.052 local terms energy: -128.973581 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -43.331 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: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -481.242637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.242637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.242637 (E_RNA) where: Base-Base interactions energy: -359.011 where: short stacking energy: -134.549 Base-Backbone interact. energy: -0.025 local terms energy: -122.310243 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -500.689770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.689770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.689770 (E_RNA) where: Base-Base interactions energy: -375.042 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.014 local terms energy: -126.379583 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -470.760348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.760348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.760348 (E_RNA) where: Base-Base interactions energy: -353.919 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.348 local terms energy: -120.424248 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.931 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -486.354727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.354727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.354727 (E_RNA) where: Base-Base interactions energy: -363.322 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.003 local terms energy: -123.030063 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -454.049017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.049017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.049017 (E_RNA) where: Base-Base interactions energy: -329.133 where: short stacking energy: -125.659 Base-Backbone interact. energy: -0.409 local terms energy: -124.506714 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -534.332512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.332512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.332512 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.017 local terms energy: -139.633815 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -527.762804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.762804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.762804 (E_RNA) where: Base-Base interactions energy: -383.891 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.003 local terms energy: -144.738526 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -532.276512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.276512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.276512 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -148.846 Base-Backbone interact. energy: -0.042 local terms energy: -148.480811 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -513.259410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.259410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.259410 (E_RNA) where: Base-Base interactions energy: -376.266 where: short stacking energy: -148.281 Base-Backbone interact. energy: -0.004 local terms energy: -136.990033 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -511.114858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.114858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.114858 (E_RNA) where: Base-Base interactions energy: -371.279 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.015 local terms energy: -139.821039 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -484.588572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.588572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.588572 (E_RNA) where: Base-Base interactions energy: -350.391 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.004 local terms energy: -134.258723 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -495.115762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.115762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.115762 (E_RNA) where: Base-Base interactions energy: -356.707 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.282 local terms energy: -139.266370 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -489.483046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.483046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.483046 (E_RNA) where: Base-Base interactions energy: -356.192 where: short stacking energy: -143.345 Base-Backbone interact. energy: -0.001 local terms energy: -133.289970 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -16.838 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -482.811155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.811155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.811155 (E_RNA) where: Base-Base interactions energy: -354.385 where: short stacking energy: -133.224 Base-Backbone interact. energy: -0.006 local terms energy: -132.377947 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.957 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -435.635961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.635961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.635961 (E_RNA) where: Base-Base interactions energy: -312.955 where: short stacking energy: -116.436 Base-Backbone interact. energy: -0.012 local terms energy: -122.668812 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -542.410379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.410379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.410379 (E_RNA) where: Base-Base interactions energy: -388.799 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.001 local terms energy: -153.609818 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -45.684 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: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -533.078656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.078656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.078656 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.167 local terms energy: -140.130743 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -521.262768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.262768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.262768 (E_RNA) where: Base-Base interactions energy: -381.558 where: short stacking energy: -144.597 Base-Backbone interact. energy: -0.011 local terms energy: -139.693122 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -20.639 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -526.409681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.409681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.409681 (E_RNA) where: Base-Base interactions energy: -379.865 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.001 local terms energy: -146.544079 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -518.261485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.261485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.261485 (E_RNA) where: Base-Base interactions energy: -378.119 where: short stacking energy: -142.451 Base-Backbone interact. energy: -0.024 local terms energy: -140.118596 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -492.919354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.919354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.919354 (E_RNA) where: Base-Base interactions energy: -377.300 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.002 local terms energy: -117.072729 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -484.266956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.266956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.266956 (E_RNA) where: Base-Base interactions energy: -352.644 where: short stacking energy: -134.682 Base-Backbone interact. energy: -0.320 local terms energy: -131.302753 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -42.883 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -502.120673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.120673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.120673 (E_RNA) where: Base-Base interactions energy: -375.423 where: short stacking energy: -140.170 Base-Backbone interact. energy: -0.003 local terms energy: -127.658512 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -440.967037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.967037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.967037 (E_RNA) where: Base-Base interactions energy: -331.874 where: short stacking energy: -127.094 Base-Backbone interact. energy: -0.181 local terms energy: -108.912280 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -458.109443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.109443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.109443 (E_RNA) where: Base-Base interactions energy: -338.221 where: short stacking energy: -121.095 Base-Backbone interact. energy: -0.010 local terms energy: -122.609462 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.731 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -538.343298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.343298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.343298 (E_RNA) where: Base-Base interactions energy: -390.808 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.003 local terms energy: -147.531974 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -538.001864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.001864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.001864 (E_RNA) where: Base-Base interactions energy: -389.786 where: short stacking energy: -144.566 Base-Backbone interact. energy: -0.001 local terms energy: -148.214630 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -526.849036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.849036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.849036 (E_RNA) where: Base-Base interactions energy: -380.190 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.506 local terms energy: -146.949404 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -516.306393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.306393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.306393 (E_RNA) where: Base-Base interactions energy: -375.715 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.002 local terms energy: -141.342421 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -517.135780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.135780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.135780 (E_RNA) where: Base-Base interactions energy: -371.679 where: short stacking energy: -144.845 Base-Backbone interact. energy: -0.435 local terms energy: -145.022280 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -488.180977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.180977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.180977 (E_RNA) where: Base-Base interactions energy: -363.637 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.034 local terms energy: -124.895522 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -488.605496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.605496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.605496 (E_RNA) where: Base-Base interactions energy: -356.444 where: short stacking energy: -133.556 Base-Backbone interact. energy: -0.005 local terms energy: -132.155961 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -462.493823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.493823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.493823 (E_RNA) where: Base-Base interactions energy: -340.833 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.007 local terms energy: -121.653977 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -475.563538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.563538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.563538 (E_RNA) where: Base-Base interactions energy: -349.130 where: short stacking energy: -122.085 Base-Backbone interact. energy: 1.611 local terms energy: -128.673650 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -454.268464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.268464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.268464 (E_RNA) where: Base-Base interactions energy: -333.372 where: short stacking energy: -128.637 Base-Backbone interact. energy: -0.028 local terms energy: -122.039817 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -547.031076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.031076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031076 (E_RNA) where: Base-Base interactions energy: -403.070 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.411 local terms energy: -143.705030 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -526.405288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.405288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.405288 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.597 local terms energy: -150.702671 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -530.080082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.080082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.080082 (E_RNA) where: Base-Base interactions energy: -387.076 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.003 local terms energy: -143.000330 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -44.033 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: 372 Temperature: 1.050000 Total energy: -521.453862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.453862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.453862 (E_RNA) where: Base-Base interactions energy: -383.016 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.001 local terms energy: -141.083190 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -520.488883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.488883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.488883 (E_RNA) where: Base-Base interactions energy: -378.033 where: short stacking energy: -146.099 Base-Backbone interact. energy: 0.508 local terms energy: -143.888120 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -504.876979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.876979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.876979 (E_RNA) where: Base-Base interactions energy: -373.497 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.008 local terms energy: -131.372561 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -477.510708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.510708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.510708 (E_RNA) where: Base-Base interactions energy: -357.601 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.001 local terms energy: -120.609669 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -457.989489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.989489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.989489 (E_RNA) where: Base-Base interactions energy: -327.648 where: short stacking energy: -128.197 Base-Backbone interact. energy: -0.025 local terms energy: -130.316611 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -467.787475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.787475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.787475 (E_RNA) where: Base-Base interactions energy: -345.802 where: short stacking energy: -127.057 Base-Backbone interact. energy: -0.005 local terms energy: -123.953813 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -440.936230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.936230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.936230 (E_RNA) where: Base-Base interactions energy: -322.891 where: short stacking energy: -120.276 Base-Backbone interact. energy: 0.162 local terms energy: -118.206939 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -39.382 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: 373 Temperature: 0.900000 Total energy: -534.641973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.641973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.641973 (E_RNA) where: Base-Base interactions energy: -383.517 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.003 local terms energy: -151.121731 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -541.533659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.533659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.533659 (E_RNA) where: Base-Base interactions energy: -388.480 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.002 local terms energy: -153.052273 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -44.412 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: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -515.794915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.794915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.794915 (E_RNA) where: Base-Base interactions energy: -378.704 where: short stacking energy: -147.916 Base-Backbone interact. energy: -0.682 local terms energy: -136.409439 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -526.494497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.494497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.494497 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.047 local terms energy: -138.218505 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -518.153194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.153194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.153194 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -143.024 Base-Backbone interact. energy: -0.001 local terms energy: -146.820423 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -489.472500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.472500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.472500 (E_RNA) where: Base-Base interactions energy: -350.020 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.239 local terms energy: -139.213759 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -42.453 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: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -487.641776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.641776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.641776 (E_RNA) where: Base-Base interactions energy: -363.527 where: short stacking energy: -142.851 Base-Backbone interact. energy: 0.155 local terms energy: -124.270026 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -480.686337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.686337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.686337 (E_RNA) where: Base-Base interactions energy: -350.680 where: short stacking energy: -133.267 Base-Backbone interact. energy: -0.005 local terms energy: -130.155711 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -450.202424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.202424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.202424 (E_RNA) where: Base-Base interactions energy: -345.126 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.225 local terms energy: -104.851556 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -457.569843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.569843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.569843 (E_RNA) where: Base-Base interactions energy: -332.780 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.323 local terms energy: -124.596393 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -534.873968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.873968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.873968 (E_RNA) where: Base-Base interactions energy: -389.947 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.213 local terms energy: -144.713701 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -526.965360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.965360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.965360 (E_RNA) where: Base-Base interactions energy: -381.492 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.291 local terms energy: -145.182786 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -516.602100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.602100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.602100 (E_RNA) where: Base-Base interactions energy: -376.215 where: short stacking energy: -140.802 Base-Backbone interact. energy: 1.285 local terms energy: -141.671344 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -514.625528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.625528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.625528 (E_RNA) where: Base-Base interactions energy: -377.340 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.008 local terms energy: -137.277948 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -46.002 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: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -522.037707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.037707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.037707 (E_RNA) where: Base-Base interactions energy: -380.325 where: short stacking energy: -149.756 Base-Backbone interact. energy: -0.000 local terms energy: -141.712031 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -506.333159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.333159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.333159 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -144.757 Base-Backbone interact. energy: -0.002 local terms energy: -131.079103 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -44.530 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: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -477.839271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.839271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.839271 (E_RNA) where: Base-Base interactions energy: -352.187 where: short stacking energy: -132.761 Base-Backbone interact. energy: -0.250 local terms energy: -125.401573 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -38.666 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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -479.375281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.375281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.375281 (E_RNA) where: Base-Base interactions energy: -339.866 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.081 local terms energy: -139.427674 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -445.320702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.320702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.320702 (E_RNA) where: Base-Base interactions energy: -320.644 where: short stacking energy: -121.507 Base-Backbone interact. energy: -0.742 local terms energy: -124.272127 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -462.516643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.516643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.516643 (E_RNA) where: Base-Base interactions energy: -338.336 where: short stacking energy: -122.470 Base-Backbone interact. energy: -0.097 local terms energy: -124.083195 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -537.337740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.337740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.337740 (E_RNA) where: Base-Base interactions energy: -393.847 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.001 local terms energy: -143.489751 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -521.335993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.335993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.335993 (E_RNA) where: Base-Base interactions energy: -384.511 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.001 local terms energy: -136.823758 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -530.352853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.352853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.352853 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.011 local terms energy: -155.574327 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -506.805371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.805371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.805371 (E_RNA) where: Base-Base interactions energy: -375.109 where: short stacking energy: -142.391 Base-Backbone interact. energy: -0.002 local terms energy: -131.694483 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -43.948 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -516.857129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.857129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.857129 (E_RNA) where: Base-Base interactions energy: -380.806 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.001 local terms energy: -136.050381 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -504.991696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.991696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.991696 (E_RNA) where: Base-Base interactions energy: -371.506 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.002 local terms energy: -133.665326 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -512.593167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.593167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.593167 (E_RNA) where: Base-Base interactions energy: -367.323 where: short stacking energy: -142.595 Base-Backbone interact. energy: -0.098 local terms energy: -145.171605 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -482.502389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.502389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.502389 (E_RNA) where: Base-Base interactions energy: -351.555 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.001 local terms energy: -135.130567 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -444.207636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.207636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.207636 (E_RNA) where: Base-Base interactions energy: -318.819 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.144 local terms energy: -125.244008 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -465.410650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.410650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.410650 (E_RNA) where: Base-Base interactions energy: -346.516 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.191 local terms energy: -118.704135 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -538.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.149411 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.008 local terms energy: -150.254015 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -526.147610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.147610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.147610 (E_RNA) where: Base-Base interactions energy: -383.257 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.001 local terms energy: -142.889340 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -521.693589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.693589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.693589 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.050 local terms energy: -138.382340 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -520.446249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.446249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.446249 (E_RNA) where: Base-Base interactions energy: -377.556 where: short stacking energy: -143.128 Base-Backbone interact. energy: -0.178 local terms energy: -142.712088 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -520.801490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.801490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.801490 (E_RNA) where: Base-Base interactions energy: -375.840 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.005 local terms energy: -144.956664 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -511.044194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.044194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.044194 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.002 local terms energy: -137.577913 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -485.351006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.351006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.351006 (E_RNA) where: Base-Base interactions energy: -361.166 where: short stacking energy: -135.540 Base-Backbone interact. energy: -0.315 local terms energy: -123.870349 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -466.094670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.094670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.094670 (E_RNA) where: Base-Base interactions energy: -344.726 where: short stacking energy: -133.598 Base-Backbone interact. energy: -0.004 local terms energy: -124.572565 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -458.286821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.286821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.286821 (E_RNA) where: Base-Base interactions energy: -346.122 where: short stacking energy: -131.294 Base-Backbone interact. energy: -0.008 local terms energy: -112.156522 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -429.964370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.964370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.964370 (E_RNA) where: Base-Base interactions energy: -304.712 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.421 local terms energy: -124.830883 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -538.697461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.697461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.697461 (E_RNA) where: Base-Base interactions energy: -390.804 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.003 local terms energy: -147.890758 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -525.903206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.903206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.903206 (E_RNA) where: Base-Base interactions energy: -383.757 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.002 local terms energy: -142.143801 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -521.392159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.392159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.392159 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -144.556 Base-Backbone interact. energy: -0.002 local terms energy: -145.248214 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -517.363142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.363142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.363142 (E_RNA) where: Base-Base interactions energy: -379.416 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.008 local terms energy: -137.940049 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -518.449520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.449520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449520 (E_RNA) where: Base-Base interactions energy: -375.235 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.001 local terms energy: -143.214228 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -503.580306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.580306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.580306 (E_RNA) where: Base-Base interactions energy: -378.639 where: short stacking energy: -143.230 Base-Backbone interact. energy: -0.001 local terms energy: -125.159998 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -499.409463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.409463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.409463 (E_RNA) where: Base-Base interactions energy: -363.830 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.000 local terms energy: -135.578810 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -483.926531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.926531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.926531 (E_RNA) where: Base-Base interactions energy: -357.065 where: short stacking energy: -136.955 Base-Backbone interact. energy: -0.291 local terms energy: -126.569864 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -468.873657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.873657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.873657 (E_RNA) where: Base-Base interactions energy: -341.083 where: short stacking energy: -131.066 Base-Backbone interact. energy: -0.161 local terms energy: -128.003934 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -20.874 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: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -428.147381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.147381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.147381 (E_RNA) where: Base-Base interactions energy: -314.244 where: short stacking energy: -117.772 Base-Backbone interact. energy: -0.022 local terms energy: -113.881292 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -539.525202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.525202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.525202 (E_RNA) where: Base-Base interactions energy: -389.898 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.000 local terms energy: -149.627231 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -536.557286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.557286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.557286 (E_RNA) where: Base-Base interactions energy: -389.464 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.002 local terms energy: -147.091718 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -527.580458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.580458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580458 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.164 local terms energy: -146.722142 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -521.923524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.923524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.923524 (E_RNA) where: Base-Base interactions energy: -385.088 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.001 local terms energy: -137.068457 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -518.072065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.072065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.072065 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.007 local terms energy: -133.126658 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -498.178387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.178387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.178387 (E_RNA) where: Base-Base interactions energy: -375.445 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.241 local terms energy: -122.491666 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -500.800712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.800712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.800712 (E_RNA) where: Base-Base interactions energy: -369.344 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.003 local terms energy: -131.453920 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -489.613774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.613774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.613774 (E_RNA) where: Base-Base interactions energy: -359.667 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.218 local terms energy: -130.031959 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -463.916425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.916425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.916425 (E_RNA) where: Base-Base interactions energy: -345.775 where: short stacking energy: -128.055 Base-Backbone interact. energy: 3.316 local terms energy: -121.671494 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -406.627232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.627232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.627232 (E_RNA) where: Base-Base interactions energy: -292.285 where: short stacking energy: -112.606 Base-Backbone interact. energy: -0.102 local terms energy: -114.240209 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -537.285994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.285994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.285994 (E_RNA) where: Base-Base interactions energy: -396.190 where: short stacking energy: -149.540 Base-Backbone interact. energy: -0.002 local terms energy: -141.094021 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -534.843551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.843551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843551 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.576 local terms energy: -145.196559 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -535.449695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.449695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.449695 (E_RNA) where: Base-Base interactions energy: -388.963 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.002 local terms energy: -146.510828 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -508.345218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.345218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.345218 (E_RNA) where: Base-Base interactions energy: -376.005 where: short stacking energy: -142.609 Base-Backbone interact. energy: -0.002 local terms energy: -132.864728 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -509.667268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.667268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.667268 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.007 local terms energy: -130.662259 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -503.134865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.134865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.134865 (E_RNA) where: Base-Base interactions energy: -364.394 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.871 local terms energy: -137.869348 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -489.901840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.901840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.901840 (E_RNA) where: Base-Base interactions energy: -366.773 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.131 local terms energy: -122.997621 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -502.809076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.809076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.809076 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.003 local terms energy: -133.926369 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -466.950670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.950670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.950670 (E_RNA) where: Base-Base interactions energy: -338.786 where: short stacking energy: -127.468 Base-Backbone interact. energy: -0.030 local terms energy: -128.215668 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -394.708413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.708413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.708413 (E_RNA) where: Base-Base interactions energy: -276.256 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.332 local terms energy: -118.799016 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -540.108106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.108106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.108106 (E_RNA) where: Base-Base interactions energy: -387.586 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.124 local terms energy: -153.144069 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -533.877392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.877392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.877392 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.413 local terms energy: -151.070028 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -45.796 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: 380 Temperature: 1.000000 Total energy: -532.811472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.811472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.811472 (E_RNA) where: Base-Base interactions energy: -390.042 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.001 local terms energy: -142.768853 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -527.484323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.484323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.484323 (E_RNA) where: Base-Base interactions energy: -380.895 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.001 local terms energy: -147.426937 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -501.650282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.650282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.650282 (E_RNA) where: Base-Base interactions energy: -356.764 where: short stacking energy: -136.450 Base-Backbone interact. energy: -0.001 local terms energy: -144.884787 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -503.158043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.158043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.158043 (E_RNA) where: Base-Base interactions energy: -365.743 where: short stacking energy: -138.502 Base-Backbone interact. energy: -0.083 local terms energy: -137.332573 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -476.870482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.870482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.870482 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -133.059 Base-Backbone interact. energy: -0.082 local terms energy: -132.729368 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -19.652 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: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -477.267425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.267425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.267425 (E_RNA) where: Base-Base interactions energy: -359.409 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.002 local terms energy: -118.201358 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -481.307082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.307082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.307082 (E_RNA) where: Base-Base interactions energy: -335.849 where: short stacking energy: -130.913 Base-Backbone interact. energy: -0.002 local terms energy: -145.456128 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -445.431008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.431008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.431008 (E_RNA) where: Base-Base interactions energy: -328.745 where: short stacking energy: -122.958 Base-Backbone interact. energy: -0.025 local terms energy: -116.661096 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -533.859830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.859830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.859830 (E_RNA) where: Base-Base interactions energy: -393.045 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.001 local terms energy: -141.252182 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -529.954218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.954218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.954218 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.002 local terms energy: -138.429965 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -528.715020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.715020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.715020 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.041 local terms energy: -148.546649 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -45.036 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -518.026219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.026219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.026219 (E_RNA) where: Base-Base interactions energy: -381.157 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.001 local terms energy: -140.479575 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -501.129745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.129745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.129745 (E_RNA) where: Base-Base interactions energy: -377.484 where: short stacking energy: -149.502 Base-Backbone interact. energy: 0.984 local terms energy: -124.629087 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -41.102 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -513.346047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.346047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.346047 (E_RNA) where: Base-Base interactions energy: -370.761 where: short stacking energy: -145.291 Base-Backbone interact. energy: -0.004 local terms energy: -142.902718 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -500.333793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.333793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.333793 (E_RNA) where: Base-Base interactions energy: -368.017 where: short stacking energy: -140.535 Base-Backbone interact. energy: -0.791 local terms energy: -131.766587 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -491.110185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.110185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.110185 (E_RNA) where: Base-Base interactions energy: -355.064 where: short stacking energy: -139.709 Base-Backbone interact. energy: -0.171 local terms energy: -135.876033 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -42.531 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -464.918267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.918267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.918267 (E_RNA) where: Base-Base interactions energy: -335.036 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.057 local terms energy: -129.825667 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -422.576745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.576745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.576745 (E_RNA) where: Base-Base interactions energy: -307.070 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.235 local terms energy: -115.271943 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -544.652639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.652639 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.000 local terms energy: -150.454475 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -534.092153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.092153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.092153 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.207 local terms energy: -144.987295 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -517.064567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.064567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.064567 (E_RNA) where: Base-Base interactions energy: -375.609 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.212 local terms energy: -141.243419 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -537.252729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.252729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.252729 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.001 local terms energy: -148.515105 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -518.472760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.472760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.472760 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -143.530 Base-Backbone interact. energy: -0.002 local terms energy: -141.833076 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -488.802521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.802521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.802521 (E_RNA) where: Base-Base interactions energy: -370.754 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.044 local terms energy: -118.005376 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -43.801 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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -511.887582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.887582 (E_RNA) where: Base-Base interactions energy: -373.679 where: short stacking energy: -145.383 Base-Backbone interact. energy: -0.002 local terms energy: -138.206941 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -501.171910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.171910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.171910 (E_RNA) where: Base-Base interactions energy: -360.028 where: short stacking energy: -135.448 Base-Backbone interact. energy: -0.004 local terms energy: -141.854168 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -482.562261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.562261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.562261 (E_RNA) where: Base-Base interactions energy: -363.428 where: short stacking energy: -137.570 Base-Backbone interact. energy: -0.070 local terms energy: -119.840197 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -389.266845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.266845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.266845 (E_RNA) where: Base-Base interactions energy: -277.002 where: short stacking energy: -104.320 Base-Backbone interact. energy: -1.197 local terms energy: -111.067722 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -530.999449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.999449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.999449 (E_RNA) where: Base-Base interactions energy: -384.237 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.002 local terms energy: -146.815438 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -537.666303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.666303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.666303 (E_RNA) where: Base-Base interactions energy: -386.597 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.240 local terms energy: -150.829512 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -45.929 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -525.053400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.053400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.053400 (E_RNA) where: Base-Base interactions energy: -383.655 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.001 local terms energy: -142.257546 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -521.612699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.612699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.612699 (E_RNA) where: Base-Base interactions energy: -374.490 where: short stacking energy: -143.209 Base-Backbone interact. energy: -0.001 local terms energy: -147.121490 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -46.083 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -510.138201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.138201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.138201 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.403 local terms energy: -140.320564 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -503.090734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.090734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.090734 (E_RNA) where: Base-Base interactions energy: -369.548 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.002 local terms energy: -133.540405 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -502.257019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.257019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.257019 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.008 local terms energy: -128.222119 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -498.879007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.879007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.879007 (E_RNA) where: Base-Base interactions energy: -359.382 where: short stacking energy: -132.291 Base-Backbone interact. energy: -0.001 local terms energy: -139.496043 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -444.511829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.511829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.511829 (E_RNA) where: Base-Base interactions energy: -328.949 where: short stacking energy: -116.957 Base-Backbone interact. energy: -0.049 local terms energy: -115.513655 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -364.240442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.240442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.240442 (E_RNA) where: Base-Base interactions energy: -256.785 where: short stacking energy: -102.072 Base-Backbone interact. energy: -0.390 local terms energy: -107.065211 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -543.013128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.013128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.013128 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.122 local terms energy: -159.154846 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -516.723048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.723048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.723048 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -146.432 Base-Backbone interact. energy: -0.003 local terms energy: -143.193092 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -44.180 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: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -533.489898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.489898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.489898 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.000 local terms energy: -151.279611 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -506.106661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.106661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.106661 (E_RNA) where: Base-Base interactions energy: -374.955 where: short stacking energy: -139.282 Base-Backbone interact. energy: -0.001 local terms energy: -133.907248 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -517.840022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.840022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.840022 (E_RNA) where: Base-Base interactions energy: -382.013 where: short stacking energy: -150.079 Base-Backbone interact. energy: -0.125 local terms energy: -136.813118 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -512.307547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.307547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.307547 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.591 local terms energy: -132.783116 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -498.501045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.501045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.501045 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.005 local terms energy: -126.229491 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -18.380 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: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -464.627376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.627376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.627376 (E_RNA) where: Base-Base interactions energy: -344.777 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.212 local terms energy: -119.638337 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -375.528460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.528460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.528460 (E_RNA) where: Base-Base interactions energy: -265.264 where: short stacking energy: -105.574 Base-Backbone interact. energy: 0.136 local terms energy: -110.400944 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -459.518018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.518018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.518018 (E_RNA) where: Base-Base interactions energy: -345.744 where: short stacking energy: -132.497 Base-Backbone interact. energy: 0.555 local terms energy: -114.329194 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -32.742 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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -541.712893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.712893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.712893 (E_RNA) where: Base-Base interactions energy: -387.971 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.287 local terms energy: -153.455381 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -529.378826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.378826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.378826 (E_RNA) where: Base-Base interactions energy: -393.160 where: short stacking energy: -151.105 Base-Backbone interact. energy: 0.662 local terms energy: -137.909143 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -515.413976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.413976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.413976 (E_RNA) where: Base-Base interactions energy: -381.339 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.216 local terms energy: -133.859299 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -42.568 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -521.407294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.407294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.407294 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.001 local terms energy: -144.325271 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -521.494094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.494094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494094 (E_RNA) where: Base-Base interactions energy: -382.742 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.000 local terms energy: -139.099726 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.147 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: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -507.092998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.092998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.092998 (E_RNA) where: Base-Base interactions energy: -366.139 where: short stacking energy: -139.057 Base-Backbone interact. energy: 1.248 local terms energy: -142.202106 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -503.498962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.498962 (E_RNA) where: Base-Base interactions energy: -364.538 where: short stacking energy: -140.463 Base-Backbone interact. energy: -0.001 local terms energy: -138.959632 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -43.347 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: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -478.529836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.529836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.529836 (E_RNA) where: Base-Base interactions energy: -360.108 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.624 local terms energy: -118.195801 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -384.427193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.427193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.427193 (E_RNA) where: Base-Base interactions energy: -273.373 where: short stacking energy: -105.206 Base-Backbone interact. energy: -0.470 local terms energy: -110.584173 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -430.105267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.105267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.105267 (E_RNA) where: Base-Base interactions energy: -313.185 where: short stacking energy: -122.412 Base-Backbone interact. energy: 0.095 local terms energy: -117.015393 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -535.146591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.146591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.146591 (E_RNA) where: Base-Base interactions energy: -383.831 where: short stacking energy: -149.240 Base-Backbone interact. energy: -0.239 local terms energy: -151.076931 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -538.832302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.832302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.832302 (E_RNA) where: Base-Base interactions energy: -399.051 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.123 local terms energy: -140.292606 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -517.679391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.679391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.679391 (E_RNA) where: Base-Base interactions energy: -383.573 where: short stacking energy: -146.701 Base-Backbone interact. energy: 0.209 local terms energy: -135.075136 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -520.795192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.795192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.795192 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.001 local terms energy: -138.476307 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -44.071 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -509.209838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.209838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.209838 (E_RNA) where: Base-Base interactions energy: -369.398 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.075 local terms energy: -141.069122 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -508.646106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.646106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.646106 (E_RNA) where: Base-Base interactions energy: -367.795 where: short stacking energy: -140.646 Base-Backbone interact. energy: -0.049 local terms energy: -140.803061 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -45.513 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -500.087529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.087529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.087529 (E_RNA) where: Base-Base interactions energy: -363.965 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.245 local terms energy: -135.877181 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -44.742 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -501.518244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.518244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.518244 (E_RNA) where: Base-Base interactions energy: -371.150 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.244 local terms energy: -132.754610 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.630 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -454.936944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.936944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.936944 (E_RNA) where: Base-Base interactions energy: -330.018 where: short stacking energy: -126.226 Base-Backbone interact. energy: -0.047 local terms energy: -124.949279 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -393.289030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.289030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.289030 (E_RNA) where: Base-Base interactions energy: -285.712 where: short stacking energy: -107.818 Base-Backbone interact. energy: -0.267 local terms energy: -108.404036 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -540.468809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.468809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.468809 (E_RNA) where: Base-Base interactions energy: -388.513 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.777 local terms energy: -151.373288 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -527.042251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.042251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.042251 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.123 local terms energy: -137.170773 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -518.883872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.883872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.883872 (E_RNA) where: Base-Base interactions energy: -379.914 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.005 local terms energy: -138.964530 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -518.601682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.601682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.601682 (E_RNA) where: Base-Base interactions energy: -381.815 where: short stacking energy: -149.941 Base-Backbone interact. energy: -0.158 local terms energy: -136.628698 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -522.367481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.367481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.367481 (E_RNA) where: Base-Base interactions energy: -383.066 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.001 local terms energy: -139.300309 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -493.300619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.300619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.300619 (E_RNA) where: Base-Base interactions energy: -358.618 where: short stacking energy: -131.772 Base-Backbone interact. energy: -0.589 local terms energy: -134.093322 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -501.287904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.287904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.287904 (E_RNA) where: Base-Base interactions energy: -361.872 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.002 local terms energy: -139.413822 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -42.281 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: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -439.493353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.493353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.493353 (E_RNA) where: Base-Base interactions energy: -327.885 where: short stacking energy: -120.327 Base-Backbone interact. energy: -0.054 local terms energy: -111.554208 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -12.924 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: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -488.638746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.638746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.638746 (E_RNA) where: Base-Base interactions energy: -358.288 where: short stacking energy: -142.321 Base-Backbone interact. energy: -0.006 local terms energy: -130.345210 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -333.066495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.066495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.066495 (E_RNA) where: Base-Base interactions energy: -233.872 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.859 local terms energy: -98.335142 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -538.901158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.901158 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.004 local terms energy: -146.756759 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -526.297931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.297931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.297931 (E_RNA) where: Base-Base interactions energy: -377.911 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.127 local terms energy: -148.259940 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -515.004993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.004993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.004993 (E_RNA) where: Base-Base interactions energy: -380.773 where: short stacking energy: -147.636 Base-Backbone interact. energy: -0.171 local terms energy: -134.060847 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -513.346360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.346360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.346360 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.000 local terms energy: -136.543592 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -42.816 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: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -501.295589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.295589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.295589 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -138.690 Base-Backbone interact. energy: 0.933 local terms energy: -136.528433 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -44.848 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: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -503.755965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.755965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.755965 (E_RNA) where: Base-Base interactions energy: -362.494 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.027 local terms energy: -141.235155 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -488.241529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.241529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.241529 (E_RNA) where: Base-Base interactions energy: -365.394 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.281 local terms energy: -122.566738 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -445.684321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.684321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.684321 (E_RNA) where: Base-Base interactions energy: -335.513 where: short stacking energy: -125.747 Base-Backbone interact. energy: -0.019 local terms energy: -110.152621 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -477.941846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.941846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.941846 (E_RNA) where: Base-Base interactions energy: -358.642 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.029 local terms energy: -120.018228 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -346.691874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.691874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.691874 (E_RNA) where: Base-Base interactions energy: -245.855 where: short stacking energy: -93.875 Base-Backbone interact. energy: -1.075 local terms energy: -99.761812 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -20.320 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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -533.009098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.009098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.009098 (E_RNA) where: Base-Base interactions energy: -396.763 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.001 local terms energy: -136.244541 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -532.156044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.156044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.156044 (E_RNA) where: Base-Base interactions energy: -387.310 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.003 local terms energy: -144.843168 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -524.851068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.851068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.851068 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.059 local terms energy: -141.814548 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -516.383873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.383873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.383873 (E_RNA) where: Base-Base interactions energy: -380.456 where: short stacking energy: -145.793 Base-Backbone interact. energy: -0.164 local terms energy: -135.763404 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -519.464352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.464352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.464352 (E_RNA) where: Base-Base interactions energy: -379.213 where: short stacking energy: -142.603 Base-Backbone interact. energy: -0.164 local terms energy: -140.087950 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -466.291993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.291993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.291993 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.110 local terms energy: -121.686960 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -503.206218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.206218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.206218 (E_RNA) where: Base-Base interactions energy: -368.456 where: short stacking energy: -141.826 Base-Backbone interact. energy: -0.005 local terms energy: -135.820693 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -43.581 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -489.678090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.678090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.678090 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.002 local terms energy: -125.977664 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -445.556363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.556363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.556363 (E_RNA) where: Base-Base interactions energy: -322.375 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.011 local terms energy: -123.317570 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -335.710714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.710714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.710714 (E_RNA) where: Base-Base interactions energy: -219.817 where: short stacking energy: -88.494 Base-Backbone interact. energy: -0.350 local terms energy: -115.543306 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -536.398198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.398198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.398198 (E_RNA) where: Base-Base interactions energy: -388.150 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.252 local terms energy: -148.017887 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -523.669247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.669247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.669247 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -148.462 Base-Backbone interact. energy: -0.003 local terms energy: -140.385891 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -529.302661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.302661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.302661 (E_RNA) where: Base-Base interactions energy: -390.647 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.001 local terms energy: -138.655144 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -511.246961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.246961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.246961 (E_RNA) where: Base-Base interactions energy: -373.981 where: short stacking energy: -144.374 Base-Backbone interact. energy: -0.017 local terms energy: -137.597068 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -513.820726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.820726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.820726 (E_RNA) where: Base-Base interactions energy: -380.524 where: short stacking energy: -149.665 Base-Backbone interact. energy: -0.001 local terms energy: -133.296424 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -479.537271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.537271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.537271 (E_RNA) where: Base-Base interactions energy: -355.911 where: short stacking energy: -127.895 Base-Backbone interact. energy: -0.239 local terms energy: -123.387602 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -513.019925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.019925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.019925 (E_RNA) where: Base-Base interactions energy: -371.361 where: short stacking energy: -139.728 Base-Backbone interact. energy: -0.000 local terms energy: -141.658450 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -45.503 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: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -475.320624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.320624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.320624 (E_RNA) where: Base-Base interactions energy: -359.565 where: short stacking energy: -137.422 Base-Backbone interact. energy: -0.003 local terms energy: -116.334253 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -461.166752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.166752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.166752 (E_RNA) where: Base-Base interactions energy: -334.388 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.015 local terms energy: -126.764443 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -41.524 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -317.849439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.849439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.849439 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -82.030 Base-Backbone interact. energy: -0.117 local terms energy: -102.531303 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -24.279 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -535.376071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.376071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.376071 (E_RNA) where: Base-Base interactions energy: -397.921 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.045 local terms energy: -138.056322 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -532.408475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.408475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.408475 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.000 local terms energy: -139.095809 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -519.587788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.587788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.587788 (E_RNA) where: Base-Base interactions energy: -382.495 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.041 local terms energy: -137.051600 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -518.622052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.622052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.622052 (E_RNA) where: Base-Base interactions energy: -383.919 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.003 local terms energy: -134.699580 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -517.485481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.485481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.485481 (E_RNA) where: Base-Base interactions energy: -376.709 where: short stacking energy: -145.091 Base-Backbone interact. energy: -0.001 local terms energy: -141.188068 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -493.705727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.705727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.705727 (E_RNA) where: Base-Base interactions energy: -375.088 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.002 local terms energy: -118.615849 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -502.776487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.776487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.776487 (E_RNA) where: Base-Base interactions energy: -370.797 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.280 local terms energy: -131.699855 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -491.404840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.404840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.404840 (E_RNA) where: Base-Base interactions energy: -368.941 where: short stacking energy: -143.239 Base-Backbone interact. energy: -0.590 local terms energy: -121.874286 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -10.480 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -43.361 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: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -469.114189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.114189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.114189 (E_RNA) where: Base-Base interactions energy: -347.345 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.007 local terms energy: -121.762296 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -39.898 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: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -329.540096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.540096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.540096 (E_RNA) where: Base-Base interactions energy: -223.789 where: short stacking energy: -97.541 Base-Backbone interact. energy: -0.141 local terms energy: -107.682654 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -541.981713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.981713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.981713 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.250 local terms energy: -154.215914 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -525.006649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.006649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.006649 (E_RNA) where: Base-Base interactions energy: -387.120 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.001 local terms energy: -137.885965 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -526.444847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.444847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444847 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.003 local terms energy: -144.320641 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -44.102 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: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -512.742928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.742928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742928 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.090 local terms energy: -132.885459 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -509.393121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.393121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.393121 (E_RNA) where: Base-Base interactions energy: -371.104 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.001 local terms energy: -138.287852 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -507.938513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.938513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.938513 (E_RNA) where: Base-Base interactions energy: -375.596 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.003 local terms energy: -132.339333 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -41.642 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: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -481.081942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.081942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.081942 (E_RNA) where: Base-Base interactions energy: -347.429 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.157 local terms energy: -133.496049 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -44.251 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -479.469161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.469161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.469161 (E_RNA) where: Base-Base interactions energy: -356.404 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.007 local terms energy: -123.058797 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -484.082527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.082527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.082527 (E_RNA) where: Base-Base interactions energy: -347.634 where: short stacking energy: -137.899 Base-Backbone interact. energy: -0.003 local terms energy: -136.445984 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -46.377 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -279.217402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.217402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.217402 (E_RNA) where: Base-Base interactions energy: -187.748 where: short stacking energy: -84.366 Base-Backbone interact. energy: -0.576 local terms energy: -90.893129 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -547.248345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.248345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.248345 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.004 local terms energy: -153.681725 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -534.913158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.913158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.913158 (E_RNA) where: Base-Base interactions energy: -396.912 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.002 local terms energy: -137.999434 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -46.344 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -530.723458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.723458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.723458 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.001 local terms energy: -141.395478 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -539.452329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.452329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.452329 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.001 local terms energy: -145.165795 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -504.072053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.072053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.072053 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.159 local terms energy: -132.501382 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -42.545 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: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -510.965465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.965465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.965465 (E_RNA) where: Base-Base interactions energy: -366.100 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.575 local terms energy: -144.289902 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -502.599057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.599057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.599057 (E_RNA) where: Base-Base interactions energy: -379.420 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.198 local terms energy: -122.981474 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -475.776913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.776913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.776913 (E_RNA) where: Base-Base interactions energy: -359.430 where: short stacking energy: -141.085 Base-Backbone interact. energy: -0.003 local terms energy: -116.343792 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -488.893360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.893360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.893360 (E_RNA) where: Base-Base interactions energy: -360.065 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.035 local terms energy: -128.793321 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -290.620096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.620096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.620096 (E_RNA) where: Base-Base interactions energy: -200.095 where: short stacking energy: -79.392 Base-Backbone interact. energy: -0.339 local terms energy: -90.391266 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -532.845362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.845362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.845362 (E_RNA) where: Base-Base interactions energy: -394.263 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.000 local terms energy: -138.582385 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -46.292 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: 394 Temperature: 0.950000 Total energy: -542.320260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.320260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.320260 (E_RNA) where: Base-Base interactions energy: -392.720 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.292 local terms energy: -150.018333 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -531.934789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.934789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.934789 (E_RNA) where: Base-Base interactions energy: -384.877 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.000 local terms energy: -147.057659 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -43.561 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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -512.271672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.271672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.271672 (E_RNA) where: Base-Base interactions energy: -376.396 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.006 local terms energy: -135.869423 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -499.917235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.917235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.917235 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -135.697 Base-Backbone interact. energy: -0.020 local terms energy: -139.768261 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -41.427 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: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -509.631551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.631551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.631551 (E_RNA) where: Base-Base interactions energy: -379.217 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.000 local terms energy: -130.820657 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -462.257237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.257237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.257237 (E_RNA) where: Base-Base interactions energy: -341.500 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.275 local terms energy: -120.482044 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -37.810 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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -486.524745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.524745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.524745 (E_RNA) where: Base-Base interactions energy: -349.163 where: short stacking energy: -133.260 Base-Backbone interact. energy: -0.280 local terms energy: -137.264637 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -486.611030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.611030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611030 (E_RNA) where: Base-Base interactions energy: -360.105 where: short stacking energy: -133.736 Base-Backbone interact. energy: -0.002 local terms energy: -126.503738 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -331.430219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.430219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.430219 (E_RNA) where: Base-Base interactions energy: -228.261 where: short stacking energy: -87.175 Base-Backbone interact. energy: -1.126 local terms energy: -102.043019 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -25.273 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: 395 Temperature: 0.900000 Total energy: -533.960760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.960760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.960760 (E_RNA) where: Base-Base interactions energy: -386.963 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.001 local terms energy: -146.996696 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -535.128260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128260 (E_RNA) where: Base-Base interactions energy: -389.801 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.575 local terms energy: -145.797144 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -46.000 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: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -517.700882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.700882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.700882 (E_RNA) where: Base-Base interactions energy: -384.163 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.000 local terms energy: -133.586964 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -516.745103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.745103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.745103 (E_RNA) where: Base-Base interactions energy: -384.313 where: short stacking energy: -144.220 Base-Backbone interact. energy: -0.008 local terms energy: -132.423764 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -42.501 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -509.768614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.768614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.768614 (E_RNA) where: Base-Base interactions energy: -381.751 where: short stacking energy: -144.257 Base-Backbone interact. energy: -0.631 local terms energy: -127.386263 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -511.360222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.360222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.360222 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.015 local terms energy: -138.637058 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -483.182523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.182523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.182523 (E_RNA) where: Base-Base interactions energy: -356.926 where: short stacking energy: -135.885 Base-Backbone interact. energy: -0.001 local terms energy: -126.269627 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -496.470516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.470516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.470516 (E_RNA) where: Base-Base interactions energy: -362.790 where: short stacking energy: -139.868 Base-Backbone interact. energy: -0.001 local terms energy: -133.679745 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -473.790808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.790808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.790808 (E_RNA) where: Base-Base interactions energy: -349.972 where: short stacking energy: -127.520 Base-Backbone interact. energy: 3.036 local terms energy: -127.063537 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -23.018 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: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -342.728142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.728142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.728142 (E_RNA) where: Base-Base interactions energy: -238.100 where: short stacking energy: -108.326 Base-Backbone interact. energy: -0.090 local terms energy: -104.538281 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -25.488 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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -536.269226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.269226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.269226 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.290 local terms energy: -145.888017 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -531.972482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.972482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.972482 (E_RNA) where: Base-Base interactions energy: -382.732 where: short stacking energy: -148.431 Base-Backbone interact. energy: -0.006 local terms energy: -150.406897 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -511.810719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.810719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.810719 (E_RNA) where: Base-Base interactions energy: -380.833 where: short stacking energy: -143.906 Base-Backbone interact. energy: 0.411 local terms energy: -131.387860 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -510.427622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.427622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.427622 (E_RNA) where: Base-Base interactions energy: -368.238 where: short stacking energy: -148.491 Base-Backbone interact. energy: -0.006 local terms energy: -142.183528 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -517.600185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.600185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.600185 (E_RNA) where: Base-Base interactions energy: -377.144 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.001 local terms energy: -140.455602 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -518.001427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.001427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.001427 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.002 local terms energy: -137.368307 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -509.792349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.792349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.792349 (E_RNA) where: Base-Base interactions energy: -375.712 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.001 local terms energy: -134.079589 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -478.156346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.156346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.156346 (E_RNA) where: Base-Base interactions energy: -357.364 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.003 local terms energy: -120.789161 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -41.090 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -485.753186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.753186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.753186 (E_RNA) where: Base-Base interactions energy: -359.271 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.002 local terms energy: -126.480317 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -331.850981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.850981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.850981 (E_RNA) where: Base-Base interactions energy: -222.266 where: short stacking energy: -90.145 Base-Backbone interact. energy: -0.364 local terms energy: -109.232711 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -532.025285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.025285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.025285 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.004 local terms energy: -143.784198 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -43.491 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -530.101298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.101298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.101298 (E_RNA) where: Base-Base interactions energy: -383.612 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.011 local terms energy: -146.478758 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -529.707399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.707399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.707399 (E_RNA) where: Base-Base interactions energy: -384.705 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.002 local terms energy: -145.531809 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -517.579322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.579322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.579322 (E_RNA) where: Base-Base interactions energy: -374.094 where: short stacking energy: -141.645 Base-Backbone interact. energy: -0.004 local terms energy: -143.482128 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -520.665119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.665119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.665119 (E_RNA) where: Base-Base interactions energy: -381.037 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.001 local terms energy: -139.626705 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -507.319441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.319441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.319441 (E_RNA) where: Base-Base interactions energy: -369.575 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.009 local terms energy: -137.735904 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -497.400777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.400777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.400777 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -140.045 Base-Backbone interact. energy: -0.019 local terms energy: -131.334903 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -494.588182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.588182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.588182 (E_RNA) where: Base-Base interactions energy: -358.763 where: short stacking energy: -132.560 Base-Backbone interact. energy: -0.002 local terms energy: -135.823073 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -44.810 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: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -461.674067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.674067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.674067 (E_RNA) where: Base-Base interactions energy: -336.926 where: short stacking energy: -124.544 Base-Backbone interact. energy: -0.009 local terms energy: -124.739254 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -350.324900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.324900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.324900 (E_RNA) where: Base-Base interactions energy: -238.427 where: short stacking energy: -95.432 Base-Backbone interact. energy: -0.519 local terms energy: -111.378552 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -539.279054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.279054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.279054 (E_RNA) where: Base-Base interactions energy: -392.135 where: short stacking energy: -146.048 Base-Backbone interact. energy: -0.281 local terms energy: -146.862378 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -530.333841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.333841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.333841 (E_RNA) where: Base-Base interactions energy: -380.817 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.001 local terms energy: -149.516319 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -43.208 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: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -530.348143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.348143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.348143 (E_RNA) where: Base-Base interactions energy: -386.414 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.284 local terms energy: -146.902632 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -529.405587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.405587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.405587 (E_RNA) where: Base-Base interactions energy: -373.474 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.007 local terms energy: -155.924624 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -45.146 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: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -512.972647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.972647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.972647 (E_RNA) where: Base-Base interactions energy: -372.392 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.291 local terms energy: -140.289772 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -496.290370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.290370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.290370 (E_RNA) where: Base-Base interactions energy: -372.646 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.079 local terms energy: -123.565354 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -43.233 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: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -510.038502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.038502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.038502 (E_RNA) where: Base-Base interactions energy: -374.892 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.156 local terms energy: -134.990540 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -43.606 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: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -492.464242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.464242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.464242 (E_RNA) where: Base-Base interactions energy: -371.203 where: short stacking energy: -140.356 Base-Backbone interact. energy: -0.050 local terms energy: -121.210591 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -489.973353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.973353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.973353 (E_RNA) where: Base-Base interactions energy: -368.003 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.008 local terms energy: -121.962396 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -361.082306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.082306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.082306 (E_RNA) where: Base-Base interactions energy: -253.658 where: short stacking energy: -105.770 Base-Backbone interact. energy: 1.314 local terms energy: -108.738025 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -535.606777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.606777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.606777 (E_RNA) where: Base-Base interactions energy: -387.479 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.001 local terms energy: -148.126331 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -528.168482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.168482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.168482 (E_RNA) where: Base-Base interactions energy: -376.249 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.001 local terms energy: -151.918984 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -46.216 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: 399 Temperature: 1.000000 Total energy: -520.905930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.905930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.905930 (E_RNA) where: Base-Base interactions energy: -379.871 where: short stacking energy: -144.946 Base-Backbone interact. energy: -0.001 local terms energy: -141.880815 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -523.408854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.408854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.408854 (E_RNA) where: Base-Base interactions energy: -377.846 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.042 local terms energy: -145.520935 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -511.657119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.657119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.657119 (E_RNA) where: Base-Base interactions energy: -377.434 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.006 local terms energy: -134.217824 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -43.666 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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -501.172066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.172066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.172066 (E_RNA) where: Base-Base interactions energy: -363.594 where: short stacking energy: -139.346 Base-Backbone interact. energy: -0.029 local terms energy: -137.549884 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -503.002219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.002219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.002219 (E_RNA) where: Base-Base interactions energy: -368.738 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.021 local terms energy: -134.243685 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -495.308159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.308159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.308159 (E_RNA) where: Base-Base interactions energy: -365.036 where: short stacking energy: -130.207 Base-Backbone interact. energy: -0.000 local terms energy: -130.763376 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -467.365849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.365849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.365849 (E_RNA) where: Base-Base interactions energy: -347.498 where: short stacking energy: -129.401 Base-Backbone interact. energy: -0.058 local terms energy: -119.809599 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -34.789 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -416.080855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.080855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.080855 (E_RNA) where: Base-Base interactions energy: -291.346 where: short stacking energy: -113.793 Base-Backbone interact. energy: -0.039 local terms energy: -124.695700 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -35.020 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: 400 Temperature: 0.900000 Total energy: -539.149457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.149457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.149457 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.001 local terms energy: -148.616514 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -44.699 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: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -517.149692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.149692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.149692 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.626 local terms energy: -133.983821 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -522.855513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.855513 (E_RNA) where: Base-Base interactions energy: -382.303 where: short stacking energy: -148.173 Base-Backbone interact. energy: 0.542 local terms energy: -141.094582 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -521.244965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.244965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.244965 (E_RNA) where: Base-Base interactions energy: -375.607 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.158 local terms energy: -145.479940 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -517.477366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.477366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.477366 (E_RNA) where: Base-Base interactions energy: -371.699 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.000 local terms energy: -145.777765 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -508.678619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.678619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.678619 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.001 local terms energy: -139.828029 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -502.835133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.835133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.835133 (E_RNA) where: Base-Base interactions energy: -370.391 where: short stacking energy: -138.639 Base-Backbone interact. energy: -0.244 local terms energy: -132.200658 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -484.379489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.379489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.379489 (E_RNA) where: Base-Base interactions energy: -360.408 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.014 local terms energy: -123.957761 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -446.202779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.202779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.202779 (E_RNA) where: Base-Base interactions energy: -327.805 where: short stacking energy: -122.778 Base-Backbone interact. energy: -0.169 local terms energy: -118.228427 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -438.682522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.682522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.682522 (E_RNA) where: Base-Base interactions energy: -323.496 where: short stacking energy: -127.270 Base-Backbone interact. energy: -0.005 local terms energy: -115.181579 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -543.768485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.768485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.768485 (E_RNA) where: Base-Base interactions energy: -389.583 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.000 local terms energy: -154.185040 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -530.550410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.550410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.550410 (E_RNA) where: Base-Base interactions energy: -380.698 where: short stacking energy: -149.150 Base-Backbone interact. energy: -0.000 local terms energy: -149.851888 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -46.422 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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -522.820381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.820381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.820381 (E_RNA) where: Base-Base interactions energy: -385.964 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.173 local terms energy: -136.683924 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -530.800454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.800454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.800454 (E_RNA) where: Base-Base interactions energy: -380.089 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.041 local terms energy: -150.820759 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -507.195689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.195689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.195689 (E_RNA) where: Base-Base interactions energy: -368.713 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.002 local terms energy: -138.481032 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -491.079388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.079388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.079388 (E_RNA) where: Base-Base interactions energy: -354.868 where: short stacking energy: -133.913 Base-Backbone interact. energy: -0.032 local terms energy: -136.179859 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -486.583395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.583395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583395 (E_RNA) where: Base-Base interactions energy: -363.294 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.005 local terms energy: -123.284710 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -494.544041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.544041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.544041 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -138.363 Base-Backbone interact. energy: -0.001 local terms energy: -126.091394 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -437.569219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.569219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.569219 (E_RNA) where: Base-Base interactions energy: -326.982 where: short stacking energy: -126.872 Base-Backbone interact. energy: -0.066 local terms energy: -110.520466 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -468.149207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.149207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.149207 (E_RNA) where: Base-Base interactions energy: -336.754 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.290 local terms energy: -131.105542 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -534.764303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.764303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.764303 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.001 local terms energy: -140.235180 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -540.963873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.963873 (E_RNA) where: Base-Base interactions energy: -390.677 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.439 local terms energy: -149.847339 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -524.646468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.646468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.646468 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -145.224 Base-Backbone interact. energy: -0.000 local terms energy: -141.004710 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -500.320545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.320545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.320545 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -131.999 Base-Backbone interact. energy: -0.011 local terms energy: -128.576308 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -506.544343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.544343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.544343 (E_RNA) where: Base-Base interactions energy: -375.121 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.001 local terms energy: -131.422305 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -507.122360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.122360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.122360 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.171 local terms energy: -133.104281 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -508.303529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.303529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.303529 (E_RNA) where: Base-Base interactions energy: -369.389 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.002 local terms energy: -138.912003 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -45.237 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: 402 Temperature: 1.250000 Total energy: -487.508699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.508699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.508699 (E_RNA) where: Base-Base interactions energy: -357.351 where: short stacking energy: -131.105 Base-Backbone interact. energy: -0.619 local terms energy: -129.538441 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -475.945034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.945034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.945034 (E_RNA) where: Base-Base interactions energy: -358.794 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.413 local terms energy: -116.737715 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -472.309614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.309614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.309614 (E_RNA) where: Base-Base interactions energy: -337.547 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.123 local terms energy: -134.640086 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -538.964307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.964307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.964307 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -152.374 Base-Backbone interact. energy: -0.163 local terms energy: -151.177739 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -43.464 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: 403 Temperature: 0.950000 Total energy: -534.950163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.950163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.950163 (E_RNA) where: Base-Base interactions energy: -385.015 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.008 local terms energy: -149.927223 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -519.878031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.878031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.878031 (E_RNA) where: Base-Base interactions energy: -379.640 where: short stacking energy: -144.730 Base-Backbone interact. energy: -0.000 local terms energy: -141.480379 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -526.825358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.825358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.825358 (E_RNA) where: Base-Base interactions energy: -387.925 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.001 local terms energy: -138.901837 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -512.301344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.301344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.301344 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.003 local terms energy: -140.521278 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -502.134346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.134346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134346 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.042 local terms energy: -133.416205 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -505.421045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.421045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.421045 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.003 local terms energy: -132.733997 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -476.408553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.408553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.408553 (E_RNA) where: Base-Base interactions energy: -356.669 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.128 local terms energy: -119.610988 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -494.233709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.233709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.233709 (E_RNA) where: Base-Base interactions energy: -360.237 where: short stacking energy: -141.948 Base-Backbone interact. energy: 0.566 local terms energy: -134.563136 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -420.147288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.147288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.147288 (E_RNA) where: Base-Base interactions energy: -305.435 where: short stacking energy: -111.738 Base-Backbone interact. energy: -0.124 local terms energy: -114.588602 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -538.629172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.629172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.629172 (E_RNA) where: Base-Base interactions energy: -388.470 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.003 local terms energy: -150.156409 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -532.509122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.509122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.509122 (E_RNA) where: Base-Base interactions energy: -389.730 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.003 local terms energy: -142.776949 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -532.127896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.127896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.127896 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.001 local terms energy: -147.952370 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -519.850290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.850290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.850290 (E_RNA) where: Base-Base interactions energy: -382.633 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.576 local terms energy: -136.641092 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -511.287551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.287551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.287551 (E_RNA) where: Base-Base interactions energy: -382.053 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.009 local terms energy: -129.225601 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -497.348916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.348916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.348916 (E_RNA) where: Base-Base interactions energy: -371.171 where: short stacking energy: -145.545 Base-Backbone interact. energy: -0.002 local terms energy: -126.758364 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -494.125072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.125072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.125072 (E_RNA) where: Base-Base interactions energy: -352.317 where: short stacking energy: -133.207 Base-Backbone interact. energy: -0.009 local terms energy: -141.799298 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -42.789 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: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -500.238396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.238396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.238396 (E_RNA) where: Base-Base interactions energy: -371.342 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.001 local terms energy: -128.896032 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -497.311976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.311976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.311976 (E_RNA) where: Base-Base interactions energy: -364.422 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.078 local terms energy: -132.812560 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -446.720628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.720628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.720628 (E_RNA) where: Base-Base interactions energy: -331.122 where: short stacking energy: -126.697 Base-Backbone interact. energy: -0.007 local terms energy: -115.591346 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -37.575 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -540.684446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.684446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.684446 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.000 local terms energy: -148.609989 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -534.682884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.682884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.682884 (E_RNA) where: Base-Base interactions energy: -388.843 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.000 local terms energy: -145.839618 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -528.087778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.087778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.087778 (E_RNA) where: Base-Base interactions energy: -384.547 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.122 local terms energy: -143.418450 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -517.175848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.175848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.175848 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.000 local terms energy: -140.829937 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -44.575 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: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -522.547647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.547647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.547647 (E_RNA) where: Base-Base interactions energy: -384.045 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.002 local terms energy: -138.503544 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -493.395245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.395245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.395245 (E_RNA) where: Base-Base interactions energy: -358.348 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.001 local terms energy: -135.045920 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -497.869771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.869771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.869771 (E_RNA) where: Base-Base interactions energy: -370.258 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.001 local terms energy: -128.538548 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -465.504098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.504098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.504098 (E_RNA) where: Base-Base interactions energy: -340.764 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.022 local terms energy: -124.718666 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -37.905 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -464.590848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.590848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.590848 (E_RNA) where: Base-Base interactions energy: -343.141 where: short stacking energy: -128.471 Base-Backbone interact. energy: -0.245 local terms energy: -121.204929 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -447.903797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.903797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.903797 (E_RNA) where: Base-Base interactions energy: -335.731 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.006 local terms energy: -112.167077 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -14.949 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -539.838021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.838021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.838021 (E_RNA) where: Base-Base interactions energy: -389.349 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.411 local terms energy: -150.077756 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -534.580035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.580035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.580035 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.000 local terms energy: -146.645758 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -46.258 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -529.974640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.974640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.974640 (E_RNA) where: Base-Base interactions energy: -374.011 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.002 local terms energy: -155.961681 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -513.979068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.979068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.979068 (E_RNA) where: Base-Base interactions energy: -380.542 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.001 local terms energy: -133.436054 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -518.779932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.779932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.779932 (E_RNA) where: Base-Base interactions energy: -382.270 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.001 local terms energy: -136.509612 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -503.581234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.581234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.581234 (E_RNA) where: Base-Base interactions energy: -381.977 where: short stacking energy: -142.768 Base-Backbone interact. energy: -0.006 local terms energy: -121.598585 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -42.468 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -511.226429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.226429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.226429 (E_RNA) where: Base-Base interactions energy: -376.619 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.000 local terms energy: -134.607322 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -475.403609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.403609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.403609 (E_RNA) where: Base-Base interactions energy: -342.010 where: short stacking energy: -128.654 Base-Backbone interact. energy: -0.002 local terms energy: -133.391632 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -458.028549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.028549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.028549 (E_RNA) where: Base-Base interactions energy: -344.097 where: short stacking energy: -123.783 Base-Backbone interact. energy: -0.093 local terms energy: -113.838929 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -385.858111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.858111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.858111 (E_RNA) where: Base-Base interactions energy: -277.105 where: short stacking energy: -110.196 Base-Backbone interact. energy: 0.990 local terms energy: -109.742636 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -539.275039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.275039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.275039 (E_RNA) where: Base-Base interactions energy: -389.440 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.041 local terms energy: -149.793399 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -529.550269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.550269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.550269 (E_RNA) where: Base-Base interactions energy: -390.435 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.000 local terms energy: -139.115041 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -526.204742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.204742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.204742 (E_RNA) where: Base-Base interactions energy: -385.361 where: short stacking energy: -151.332 Base-Backbone interact. energy: -0.001 local terms energy: -140.843170 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -43.714 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -520.090660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.090660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.090660 (E_RNA) where: Base-Base interactions energy: -375.508 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.009 local terms energy: -144.573510 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -524.324251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.324251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.324251 (E_RNA) where: Base-Base interactions energy: -375.748 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.002 local terms energy: -148.574232 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -500.129619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.129619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.129619 (E_RNA) where: Base-Base interactions energy: -365.215 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.127 local terms energy: -134.787751 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -476.585084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.585084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.585084 (E_RNA) where: Base-Base interactions energy: -346.672 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.106 local terms energy: -129.806860 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -45.465 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -494.009494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.009494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.009494 (E_RNA) where: Base-Base interactions energy: -354.300 where: short stacking energy: -135.395 Base-Backbone interact. energy: -0.592 local terms energy: -139.118048 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -480.510121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.510121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.510121 (E_RNA) where: Base-Base interactions energy: -351.894 where: short stacking energy: -129.470 Base-Backbone interact. energy: -0.673 local terms energy: -127.942946 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -353.603574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.603574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.603574 (E_RNA) where: Base-Base interactions energy: -248.606 where: short stacking energy: -87.356 Base-Backbone interact. energy: -0.357 local terms energy: -104.640377 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -24.903 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: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -535.713769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.713769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.713769 (E_RNA) where: Base-Base interactions energy: -382.324 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.000 local terms energy: -153.389424 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -531.572458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.572458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.572458 (E_RNA) where: Base-Base interactions energy: -387.778 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.000 local terms energy: -143.794430 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -520.178032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.178032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.178032 (E_RNA) where: Base-Base interactions energy: -375.215 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.046 local terms energy: -144.916706 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -523.099465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.099465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.099465 (E_RNA) where: Base-Base interactions energy: -380.186 where: short stacking energy: -144.680 Base-Backbone interact. energy: -0.123 local terms energy: -142.843416 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -520.286800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.286800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.286800 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.292 local terms energy: -138.160846 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -515.678191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.678191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.678191 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -146.662 Base-Backbone interact. energy: -0.001 local terms energy: -129.799686 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -44.699 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -489.338788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.338788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.338788 (E_RNA) where: Base-Base interactions energy: -348.902 where: short stacking energy: -122.089 Base-Backbone interact. energy: -0.774 local terms energy: -139.663333 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -17.939 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: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -484.066330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.066330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.066330 (E_RNA) where: Base-Base interactions energy: -362.860 where: short stacking energy: -136.324 Base-Backbone interact. energy: -0.148 local terms energy: -121.058956 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -42.454 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: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -469.282757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.282757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.282757 (E_RNA) where: Base-Base interactions energy: -342.679 where: short stacking energy: -131.480 Base-Backbone interact. energy: -0.129 local terms energy: -126.475448 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -40.368 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: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -344.365120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.365120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.365120 (E_RNA) where: Base-Base interactions energy: -236.823 where: short stacking energy: -86.524 Base-Backbone interact. energy: -0.951 local terms energy: -106.591254 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -13.953 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: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -541.379429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.379429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.379429 (E_RNA) where: Base-Base interactions energy: -390.735 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.000 local terms energy: -150.643931 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -533.530596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.530596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.530596 (E_RNA) where: Base-Base interactions energy: -384.651 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.001 local terms energy: -148.878720 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -43.404 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -526.443319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.443319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.443319 (E_RNA) where: Base-Base interactions energy: -380.307 where: short stacking energy: -146.953 Base-Backbone interact. energy: -0.001 local terms energy: -146.135162 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -533.005035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.005035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.005035 (E_RNA) where: Base-Base interactions energy: -382.120 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.238 local terms energy: -150.646553 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -505.215096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.215096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.215096 (E_RNA) where: Base-Base interactions energy: -364.771 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.212 local terms energy: -140.231674 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -23.917 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -494.281769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.281769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.281769 (E_RNA) where: Base-Base interactions energy: -366.164 where: short stacking energy: -141.602 Base-Backbone interact. energy: -0.008 local terms energy: -128.109908 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -42.515 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: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -504.027165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.027165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.027165 (E_RNA) where: Base-Base interactions energy: -370.801 where: short stacking energy: -140.000 Base-Backbone interact. energy: -0.076 local terms energy: -133.150764 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -42.926 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -471.103982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.103982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.103982 (E_RNA) where: Base-Base interactions energy: -348.314 where: short stacking energy: -134.683 Base-Backbone interact. energy: -0.011 local terms energy: -122.778623 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -462.167115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.167115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.167115 (E_RNA) where: Base-Base interactions energy: -334.355 where: short stacking energy: -132.247 Base-Backbone interact. energy: -0.212 local terms energy: -127.600314 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -409.758309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.758309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.758309 (E_RNA) where: Base-Base interactions energy: -295.056 where: short stacking energy: -112.623 Base-Backbone interact. energy: -0.080 local terms energy: -115.010891 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -548.769649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.769649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.769649 (E_RNA) where: Base-Base interactions energy: -399.131 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.003 local terms energy: -150.041880 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -537.904097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.904097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904097 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.002 local terms energy: -146.054588 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -529.600328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.600328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.600328 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.042 local terms energy: -144.680975 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -522.375238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.375238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.375238 (E_RNA) where: Base-Base interactions energy: -375.263 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.000 local terms energy: -147.111949 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -514.279950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.279950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.279950 (E_RNA) where: Base-Base interactions energy: -374.144 where: short stacking energy: -145.532 Base-Backbone interact. energy: -0.013 local terms energy: -140.122775 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -44.771 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -508.149108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.149108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.149108 (E_RNA) where: Base-Base interactions energy: -375.283 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.126 local terms energy: -132.740137 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -509.509809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.509809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.509809 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.010 local terms energy: -138.698383 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -471.260204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.260204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.260204 (E_RNA) where: Base-Base interactions energy: -347.292 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.336 local terms energy: -123.632071 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -40.891 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -450.323344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.323344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.323344 (E_RNA) where: Base-Base interactions energy: -326.248 where: short stacking energy: -120.419 Base-Backbone interact. energy: -0.374 local terms energy: -123.701117 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -396.299767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.299767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.299767 (E_RNA) where: Base-Base interactions energy: -288.428 where: short stacking energy: -113.677 Base-Backbone interact. energy: -0.059 local terms energy: -107.812994 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -535.065835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.065835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.065835 (E_RNA) where: Base-Base interactions energy: -389.737 where: short stacking energy: -147.952 Base-Backbone interact. energy: -0.159 local terms energy: -145.170189 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -534.317726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.317726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317726 (E_RNA) where: Base-Base interactions energy: -390.862 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.004 local terms energy: -143.451766 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -523.582601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.582601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.582601 (E_RNA) where: Base-Base interactions energy: -383.724 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.009 local terms energy: -139.849151 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -527.281868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.281868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.281868 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.001 local terms energy: -134.799510 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -507.752196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.752196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.752196 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.001 local terms energy: -126.154978 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -501.658654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.658654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.658654 (E_RNA) where: Base-Base interactions energy: -370.627 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.001 local terms energy: -131.030610 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -503.025044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.025044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.025044 (E_RNA) where: Base-Base interactions energy: -377.711 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.000 local terms energy: -125.313547 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -462.348611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.348611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.348611 (E_RNA) where: Base-Base interactions energy: -324.190 where: short stacking energy: -128.750 Base-Backbone interact. energy: -0.325 local terms energy: -137.832770 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -475.317712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.317712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.317712 (E_RNA) where: Base-Base interactions energy: -344.364 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.583 local terms energy: -130.370985 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -407.385170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.385170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.385170 (E_RNA) where: Base-Base interactions energy: -292.144 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.829 local terms energy: -114.411499 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -36.337 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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -535.563603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.563603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.563603 (E_RNA) where: Base-Base interactions energy: -386.857 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.005 local terms energy: -148.701510 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -534.961405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.961405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.961405 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -147.405 Base-Backbone interact. energy: -0.211 local terms energy: -150.929879 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -516.982180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.982180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.982180 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -146.308 Base-Backbone interact. energy: -0.041 local terms energy: -143.678837 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.263 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: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -521.557353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.557353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.557353 (E_RNA) where: Base-Base interactions energy: -385.341 where: short stacking energy: -149.400 Base-Backbone interact. energy: 0.042 local terms energy: -136.257586 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -502.270440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.270440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.270440 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.001 local terms energy: -123.117743 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -510.992961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.992961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.992961 (E_RNA) where: Base-Base interactions energy: -376.381 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.290 local terms energy: -134.321871 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -484.201471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.201471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.201471 (E_RNA) where: Base-Base interactions energy: -359.378 where: short stacking energy: -141.608 Base-Backbone interact. energy: -0.248 local terms energy: -124.575799 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -487.112411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.112411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.112411 (E_RNA) where: Base-Base interactions energy: -365.262 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.051 local terms energy: -121.798842 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -489.998851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.998851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.998851 (E_RNA) where: Base-Base interactions energy: -359.307 where: short stacking energy: -130.038 Base-Backbone interact. energy: -0.580 local terms energy: -130.111200 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -412.861638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.861638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.861638 (E_RNA) where: Base-Base interactions energy: -312.537 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.422 local terms energy: -99.902738 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -543.015416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.015416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.015416 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.124 local terms energy: -150.554665 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -530.338167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.338167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.338167 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.002 local terms energy: -145.365370 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -519.796474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.796474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.796474 (E_RNA) where: Base-Base interactions energy: -373.830 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.000 local terms energy: -145.966428 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -515.451420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.451420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.451420 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -146.165 Base-Backbone interact. energy: 0.494 local terms energy: -139.656613 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -520.950583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.950583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.950583 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.000 local terms energy: -143.691266 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -503.113828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.113828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.113828 (E_RNA) where: Base-Base interactions energy: -368.294 where: short stacking energy: -135.898 Base-Backbone interact. energy: -0.006 local terms energy: -134.813183 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -495.435534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.435534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.435534 (E_RNA) where: Base-Base interactions energy: -371.124 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.086 local terms energy: -124.225417 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -42.529 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: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -483.651926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.651926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.651926 (E_RNA) where: Base-Base interactions energy: -351.324 where: short stacking energy: -138.328 Base-Backbone interact. energy: -0.055 local terms energy: -132.272728 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -42.710 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: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -471.241526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.241526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.241526 (E_RNA) where: Base-Base interactions energy: -346.428 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.001 local terms energy: -125.760321 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -450.760170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.760170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.760170 (E_RNA) where: Base-Base interactions energy: -323.285 where: short stacking energy: -126.796 Base-Backbone interact. energy: -0.208 local terms energy: -127.267678 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -35.147 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -538.774791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.774791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.774791 (E_RNA) where: Base-Base interactions energy: -387.751 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.001 local terms energy: -151.022687 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -530.029620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.029620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.029620 (E_RNA) where: Base-Base interactions energy: -394.535 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.001 local terms energy: -135.846120 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -519.239692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.239692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.239692 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.042 local terms energy: -138.634334 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -40.987 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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -515.680244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.680244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.680244 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -146.196 Base-Backbone interact. energy: -0.024 local terms energy: -138.030078 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -507.773354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.773354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.773354 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.043 local terms energy: -135.490347 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -493.006232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.006232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.006232 (E_RNA) where: Base-Base interactions energy: -359.821 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.007 local terms energy: -133.177840 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -484.101313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.101313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.101313 (E_RNA) where: Base-Base interactions energy: -351.260 where: short stacking energy: -136.283 Base-Backbone interact. energy: -0.008 local terms energy: -132.833364 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -483.234305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.234305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.234305 (E_RNA) where: Base-Base interactions energy: -353.904 where: short stacking energy: -138.429 Base-Backbone interact. energy: -0.001 local terms energy: -129.329382 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -454.713316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.713316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.713316 (E_RNA) where: Base-Base interactions energy: -342.995 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.007 local terms energy: -111.711673 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -462.653346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.653346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.653346 (E_RNA) where: Base-Base interactions energy: -339.590 where: short stacking energy: -128.177 Base-Backbone interact. energy: -0.239 local terms energy: -122.824012 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -42.585 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -533.304689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.304689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.304689 (E_RNA) where: Base-Base interactions energy: -386.116 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.003 local terms energy: -147.185390 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -532.145341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.145341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.145341 (E_RNA) where: Base-Base interactions energy: -381.515 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.002 local terms energy: -150.628220 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -43.210 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -524.169639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.169639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.169639 (E_RNA) where: Base-Base interactions energy: -386.232 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.001 local terms energy: -137.937557 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -42.911 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: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -510.174838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.174838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.174838 (E_RNA) where: Base-Base interactions energy: -369.004 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.004 local terms energy: -141.166511 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -516.070102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.070102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.070102 (E_RNA) where: Base-Base interactions energy: -382.635 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.528 local terms energy: -132.907330 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -500.052845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.052845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.052845 (E_RNA) where: Base-Base interactions energy: -368.907 where: short stacking energy: -141.207 Base-Backbone interact. energy: -0.581 local terms energy: -130.564240 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -42.998 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -489.420975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.420975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.420975 (E_RNA) where: Base-Base interactions energy: -364.946 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.625 local terms energy: -123.850240 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -41.185 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -478.358722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.358722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.358722 (E_RNA) where: Base-Base interactions energy: -355.335 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.023 local terms energy: -123.001074 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -448.598574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.598574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.598574 (E_RNA) where: Base-Base interactions energy: -332.487 where: short stacking energy: -131.695 Base-Backbone interact. energy: 0.542 local terms energy: -116.653576 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -462.476877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.476877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.476877 (E_RNA) where: Base-Base interactions energy: -336.527 where: short stacking energy: -128.898 Base-Backbone interact. energy: -0.242 local terms energy: -127.040198 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -538.879519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.879519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.879519 (E_RNA) where: Base-Base interactions energy: -387.997 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.003 local terms energy: -150.879979 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -527.788321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.788321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.788321 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.000 local terms energy: -143.888459 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -530.463577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.463577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463577 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.002 local terms energy: -138.872642 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -511.837951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.837951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.837951 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.051 local terms energy: -135.031887 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -502.889497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.889497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.889497 (E_RNA) where: Base-Base interactions energy: -375.528 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.289 local terms energy: -127.072381 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -516.153897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.153897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.153897 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.001 local terms energy: -138.152345 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -495.677376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.677376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.677376 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.004 local terms energy: -132.683033 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -476.785660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.785660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.785660 (E_RNA) where: Base-Base interactions energy: -356.897 where: short stacking energy: -131.933 Base-Backbone interact. energy: 0.204 local terms energy: -120.092836 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -463.156709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.156709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.156709 (E_RNA) where: Base-Base interactions energy: -327.285 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.084 local terms energy: -135.787842 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -455.977645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.977645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.977645 (E_RNA) where: Base-Base interactions energy: -341.636 where: short stacking energy: -128.410 Base-Backbone interact. energy: -0.247 local terms energy: -114.094044 where: bonds (distance) C4'-P energy: -9.311 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -40.238 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: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -539.262694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.262694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.262694 (E_RNA) where: Base-Base interactions energy: -398.833 where: short stacking energy: -149.331 Base-Backbone interact. energy: -0.011 local terms energy: -140.418119 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -539.662259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.662259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.662259 (E_RNA) where: Base-Base interactions energy: -389.909 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.001 local terms energy: -149.753019 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -531.573668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.573668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.573668 (E_RNA) where: Base-Base interactions energy: -379.955 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.330 local terms energy: -151.289143 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -44.215 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: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -512.059646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.059646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.059646 (E_RNA) where: Base-Base interactions energy: -372.497 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.000 local terms energy: -139.562126 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -519.793279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.793279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.793279 (E_RNA) where: Base-Base interactions energy: -379.821 where: short stacking energy: -143.254 Base-Backbone interact. energy: -0.240 local terms energy: -139.732410 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -512.366030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.366030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.366030 (E_RNA) where: Base-Base interactions energy: -368.925 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.164 local terms energy: -143.276848 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -472.284272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.284272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.284272 (E_RNA) where: Base-Base interactions energy: -360.074 where: short stacking energy: -141.421 Base-Backbone interact. energy: -0.102 local terms energy: -114.628251 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -14.890 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: 2.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -486.242797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.242797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.242797 (E_RNA) where: Base-Base interactions energy: -347.826 where: short stacking energy: -133.341 Base-Backbone interact. energy: -0.005 local terms energy: -138.412248 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -452.353081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.353081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.353081 (E_RNA) where: Base-Base interactions energy: -332.308 where: short stacking energy: -126.092 Base-Backbone interact. energy: -0.001 local terms energy: -120.044959 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -11.374 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -477.028462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.028462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.028462 (E_RNA) where: Base-Base interactions energy: -343.498 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.010 local terms energy: -133.520046 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -40.623 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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -544.781156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.781156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.781156 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.001 local terms energy: -153.263244 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -530.348461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.348461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.348461 (E_RNA) where: Base-Base interactions energy: -384.848 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.003 local terms energy: -145.498106 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -532.731247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.731247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.731247 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.280 local terms energy: -145.792354 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -522.598766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.598766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598766 (E_RNA) where: Base-Base interactions energy: -382.832 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.000 local terms energy: -139.848996 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -511.105352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.105352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.105352 (E_RNA) where: Base-Base interactions energy: -370.183 where: short stacking energy: -140.974 Base-Backbone interact. energy: -0.015 local terms energy: -140.907074 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -44.426 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: 418 Temperature: 1.150000 Total energy: -516.686961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.686961 (E_RNA) where: Base-Base interactions energy: -378.861 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.575 local terms energy: -137.250828 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -493.573667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.573667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.573667 (E_RNA) where: Base-Base interactions energy: -367.782 where: short stacking energy: -139.235 Base-Backbone interact. energy: -0.001 local terms energy: -125.790816 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -39.530 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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -490.263154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.263154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.263154 (E_RNA) where: Base-Base interactions energy: -357.527 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.353 local terms energy: -132.383374 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -462.542224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.542224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.542224 (E_RNA) where: Base-Base interactions energy: -329.497 where: short stacking energy: -129.925 Base-Backbone interact. energy: -0.005 local terms energy: -133.040827 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -40.158 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -429.942460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.942460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.942460 (E_RNA) where: Base-Base interactions energy: -304.755 where: short stacking energy: -118.875 Base-Backbone interact. energy: -0.298 local terms energy: -124.890167 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -544.904226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.904226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.904226 (E_RNA) where: Base-Base interactions energy: -392.881 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.000 local terms energy: -152.022612 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -532.486707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.486707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.486707 (E_RNA) where: Base-Base interactions energy: -386.054 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.001 local terms energy: -146.431126 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -525.772421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.772421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.772421 (E_RNA) where: Base-Base interactions energy: -385.373 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.000 local terms energy: -140.399134 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -510.301867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.301867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.301867 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.283 local terms energy: -137.428278 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -521.791463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.791463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.791463 (E_RNA) where: Base-Base interactions energy: -384.352 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.165 local terms energy: -137.274352 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -509.853917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.853917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.853917 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -134.015 Base-Backbone interact. energy: -0.279 local terms energy: -146.194904 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -506.722256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.722256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.722256 (E_RNA) where: Base-Base interactions energy: -367.594 where: short stacking energy: -137.979 Base-Backbone interact. energy: -0.004 local terms energy: -139.123960 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -468.201316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.201316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.201316 (E_RNA) where: Base-Base interactions energy: -347.652 where: short stacking energy: -135.379 Base-Backbone interact. energy: -0.247 local terms energy: -120.302349 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -480.004547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.004547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.004547 (E_RNA) where: Base-Base interactions energy: -356.009 where: short stacking energy: -136.284 Base-Backbone interact. energy: -0.068 local terms energy: -123.928046 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -455.405636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.405636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.405636 (E_RNA) where: Base-Base interactions energy: -336.161 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.001 local terms energy: -119.243738 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -44.150 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: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -538.799446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.799446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.799446 (E_RNA) where: Base-Base interactions energy: -386.797 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.001 local terms energy: -152.116253 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -523.775222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.775222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.775222 (E_RNA) where: Base-Base interactions energy: -375.775 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.125 local terms energy: -147.875370 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -526.528827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.528827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.528827 (E_RNA) where: Base-Base interactions energy: -387.753 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.332 local terms energy: -138.443510 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -507.725750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.725750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.725750 (E_RNA) where: Base-Base interactions energy: -369.717 where: short stacking energy: -141.268 Base-Backbone interact. energy: 0.850 local terms energy: -138.858526 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -515.587684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.587684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.587684 (E_RNA) where: Base-Base interactions energy: -379.846 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.345 local terms energy: -135.396658 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -45.879 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -512.057599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.057599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.057599 (E_RNA) where: Base-Base interactions energy: -373.744 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.001 local terms energy: -138.312929 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -487.718983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.718983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.718983 (E_RNA) where: Base-Base interactions energy: -360.555 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.045 local terms energy: -127.119732 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -42.520 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: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -498.676214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.676214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.676214 (E_RNA) where: Base-Base interactions energy: -363.629 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.002 local terms energy: -136.231801 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -487.244384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.244384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.244384 (E_RNA) where: Base-Base interactions energy: -365.697 where: short stacking energy: -143.266 Base-Backbone interact. energy: -0.140 local terms energy: -121.407892 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -43.931 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: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -439.960982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.960982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.960982 (E_RNA) where: Base-Base interactions energy: -322.803 where: short stacking energy: -127.677 Base-Backbone interact. energy: -0.146 local terms energy: -117.011975 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -36.014 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: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -540.485893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.485893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.485893 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.156 local terms energy: -143.988777 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -531.744176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.744176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.744176 (E_RNA) where: Base-Base interactions energy: -380.520 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.001 local terms energy: -151.223548 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -529.121185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.121185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.121185 (E_RNA) where: Base-Base interactions energy: -379.740 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.002 local terms energy: -149.378725 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -521.918813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.918813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.918813 (E_RNA) where: Base-Base interactions energy: -381.163 where: short stacking energy: -143.673 Base-Backbone interact. energy: -0.007 local terms energy: -140.748287 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -509.088388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.088388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.088388 (E_RNA) where: Base-Base interactions energy: -373.821 where: short stacking energy: -139.910 Base-Backbone interact. energy: -0.018 local terms energy: -135.249976 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -502.214352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.214352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.214352 (E_RNA) where: Base-Base interactions energy: -356.269 where: short stacking energy: -139.433 Base-Backbone interact. energy: -0.000 local terms energy: -145.945110 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -43.421 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: 421 Temperature: 1.200000 Total energy: -495.585124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.585124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.585124 (E_RNA) where: Base-Base interactions energy: -373.339 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.006 local terms energy: -122.239798 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -18.342 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -482.674159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.674159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.674159 (E_RNA) where: Base-Base interactions energy: -341.611 where: short stacking energy: -131.241 Base-Backbone interact. energy: -0.014 local terms energy: -141.049993 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -479.207214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.207214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.207214 (E_RNA) where: Base-Base interactions energy: -349.892 where: short stacking energy: -136.107 Base-Backbone interact. energy: -0.030 local terms energy: -129.473783 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -458.966289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.966289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.966289 (E_RNA) where: Base-Base interactions energy: -339.849 where: short stacking energy: -133.267 Base-Backbone interact. energy: -0.020 local terms energy: -119.097978 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -541.489100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.489100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.489100 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.001 local terms energy: -148.897449 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -538.522874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.522874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.522874 (E_RNA) where: Base-Base interactions energy: -394.372 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.000 local terms energy: -144.150088 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -42.507 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: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -518.638038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.638038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.638038 (E_RNA) where: Base-Base interactions energy: -376.901 where: short stacking energy: -143.110 Base-Backbone interact. energy: 0.606 local terms energy: -142.343016 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -517.269921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.269921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.269921 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -143.941 Base-Backbone interact. energy: -0.156 local terms energy: -140.327433 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -507.991105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.991105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.991105 (E_RNA) where: Base-Base interactions energy: -377.199 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.005 local terms energy: -130.786476 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -42.837 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: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -473.082431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.082431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.082431 (E_RNA) where: Base-Base interactions energy: -345.711 where: short stacking energy: -135.288 Base-Backbone interact. energy: -0.002 local terms energy: -127.368806 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -491.704721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.704721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.704721 (E_RNA) where: Base-Base interactions energy: -355.076 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.002 local terms energy: -136.626507 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -483.596674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.596674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.596674 (E_RNA) where: Base-Base interactions energy: -348.857 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.017 local terms energy: -134.723215 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -475.647950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.647950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.647950 (E_RNA) where: Base-Base interactions energy: -344.144 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.007 local terms energy: -131.603531 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -481.089939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.089939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.089939 (E_RNA) where: Base-Base interactions energy: -352.164 where: short stacking energy: -134.740 Base-Backbone interact. energy: -0.004 local terms energy: -128.921773 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -543.470149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.470149 (E_RNA) where: Base-Base interactions energy: -398.241 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.003 local terms energy: -145.226209 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -523.540333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.540333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.540333 (E_RNA) where: Base-Base interactions energy: -379.122 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.130 local terms energy: -144.288759 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -43.846 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -528.733795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.733795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.733795 (E_RNA) where: Base-Base interactions energy: -389.635 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.001 local terms energy: -139.097742 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -42.563 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: 423 Temperature: 1.050000 Total energy: -525.979925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.979925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979925 (E_RNA) where: Base-Base interactions energy: -379.224 where: short stacking energy: -145.096 Base-Backbone interact. energy: -0.284 local terms energy: -146.471331 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -516.895779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.895779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.895779 (E_RNA) where: Base-Base interactions energy: -375.831 where: short stacking energy: -142.872 Base-Backbone interact. energy: -0.010 local terms energy: -141.055062 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -509.716277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.716277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.716277 (E_RNA) where: Base-Base interactions energy: -379.407 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.008 local terms energy: -130.301196 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -469.562721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.562721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.562721 (E_RNA) where: Base-Base interactions energy: -353.206 where: short stacking energy: -137.063 Base-Backbone interact. energy: -0.044 local terms energy: -116.312622 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -10.254 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -454.395046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.395046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.395046 (E_RNA) where: Base-Base interactions energy: -330.545 where: short stacking energy: -128.045 Base-Backbone interact. energy: -0.656 local terms energy: -123.194665 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -468.496629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.496629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.496629 (E_RNA) where: Base-Base interactions energy: -346.487 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.020 local terms energy: -121.989943 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -463.972779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.972779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.972779 (E_RNA) where: Base-Base interactions energy: -339.367 where: short stacking energy: -131.375 Base-Backbone interact. energy: -0.160 local terms energy: -124.446222 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -40.061 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: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -536.712452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.712452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.712452 (E_RNA) where: Base-Base interactions energy: -388.624 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.003 local terms energy: -148.084846 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -531.559804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.559804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.559804 (E_RNA) where: Base-Base interactions energy: -386.530 where: short stacking energy: -145.522 Base-Backbone interact. energy: -0.000 local terms energy: -145.030014 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -533.360841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.360841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.360841 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.279 local terms energy: -142.867327 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -532.561071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.561071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.561071 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.003 local terms energy: -151.704356 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -43.464 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -519.875802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.875802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.875802 (E_RNA) where: Base-Base interactions energy: -374.964 where: short stacking energy: -144.650 Base-Backbone interact. energy: -0.001 local terms energy: -144.911289 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -509.516767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.516767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.516767 (E_RNA) where: Base-Base interactions energy: -377.595 where: short stacking energy: -147.274 Base-Backbone interact. energy: -0.007 local terms energy: -131.914739 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -498.167217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.167217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.167217 (E_RNA) where: Base-Base interactions energy: -372.574 where: short stacking energy: -144.036 Base-Backbone interact. energy: -0.080 local terms energy: -125.512826 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -483.234602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.234602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.234602 (E_RNA) where: Base-Base interactions energy: -347.398 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.578 local terms energy: -135.258036 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -40.718 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -456.940304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.940304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.940304 (E_RNA) where: Base-Base interactions energy: -323.336 where: short stacking energy: -132.001 Base-Backbone interact. energy: -0.178 local terms energy: -133.425939 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -442.536761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.536761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.536761 (E_RNA) where: Base-Base interactions energy: -306.154 where: short stacking energy: -114.359 Base-Backbone interact. energy: -0.013 local terms energy: -136.479256 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -543.405417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.405417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.405417 (E_RNA) where: Base-Base interactions energy: -390.895 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.000 local terms energy: -152.510257 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -542.050813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.050813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.050813 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.001 local terms energy: -148.877533 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -531.947452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.947452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.947452 (E_RNA) where: Base-Base interactions energy: -389.862 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.002 local terms energy: -142.083398 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -522.793520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.793520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.793520 (E_RNA) where: Base-Base interactions energy: -388.226 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.011 local terms energy: -134.556756 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -514.344682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.344682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.344682 (E_RNA) where: Base-Base interactions energy: -369.540 where: short stacking energy: -139.258 Base-Backbone interact. energy: -0.003 local terms energy: -144.801641 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -506.292910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.292910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.292910 (E_RNA) where: Base-Base interactions energy: -371.669 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.396 local terms energy: -134.227417 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -42.486 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -509.410775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.410775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.410775 (E_RNA) where: Base-Base interactions energy: -374.094 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.002 local terms energy: -135.315463 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -485.979493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.979493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.979493 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -132.142 Base-Backbone interact. energy: -0.046 local terms energy: -129.187576 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -444.217240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.217240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.217240 (E_RNA) where: Base-Base interactions energy: -326.977 where: short stacking energy: -125.531 Base-Backbone interact. energy: -0.044 local terms energy: -118.080003 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -445.791326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.791326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.791326 (E_RNA) where: Base-Base interactions energy: -331.239 where: short stacking energy: -128.773 Base-Backbone interact. energy: -0.194 local terms energy: -114.358340 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -537.783431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.783431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.783431 (E_RNA) where: Base-Base interactions energy: -393.789 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.001 local terms energy: -144.731417 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -534.658596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.658596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.658596 (E_RNA) where: Base-Base interactions energy: -394.331 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.041 local terms energy: -140.286416 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -524.871890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.871890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.871890 (E_RNA) where: Base-Base interactions energy: -377.350 where: short stacking energy: -141.129 Base-Backbone interact. energy: -0.003 local terms energy: -147.518802 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -45.080 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: 426 Temperature: 1.050000 Total energy: -523.396912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.396912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.396912 (E_RNA) where: Base-Base interactions energy: -377.339 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.016 local terms energy: -146.041601 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -42.095 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: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -515.340735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.340735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.340735 (E_RNA) where: Base-Base interactions energy: -377.065 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.001 local terms energy: -138.275092 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -506.938358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.938358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.938358 (E_RNA) where: Base-Base interactions energy: -373.297 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.001 local terms energy: -133.640556 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -493.459240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.459240 (E_RNA) where: Base-Base interactions energy: -364.983 where: short stacking energy: -140.902 Base-Backbone interact. energy: -0.001 local terms energy: -128.475323 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -459.022203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.022203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.022203 (E_RNA) where: Base-Base interactions energy: -330.933 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.296 local terms energy: -127.793590 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -449.943781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.943781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.943781 (E_RNA) where: Base-Base interactions energy: -326.018 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.322 local terms energy: -123.603267 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -441.521414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.521414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.521414 (E_RNA) where: Base-Base interactions energy: -333.752 where: short stacking energy: -126.841 Base-Backbone interact. energy: 0.574 local terms energy: -108.343800 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -33.536 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: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -540.406060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.406060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.406060 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.156 local terms energy: -150.380852 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -536.748546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.748546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.748546 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.041 local terms energy: -152.037412 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -526.791202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.791202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.791202 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.002 local terms energy: -139.220884 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -46.325 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: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -526.650062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.650062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.650062 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.001 local terms energy: -141.549155 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -42.292 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: 427 Temperature: 1.100000 Total energy: -525.023835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.023835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.023835 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.001 local terms energy: -140.198968 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -44.443 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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -512.112976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.112976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.112976 (E_RNA) where: Base-Base interactions energy: -373.947 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.000 local terms energy: -138.165312 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -44.848 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: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -494.024697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.024697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.024697 (E_RNA) where: Base-Base interactions energy: -350.794 where: short stacking energy: -134.072 Base-Backbone interact. energy: 0.940 local terms energy: -144.171077 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -40.150 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: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -453.913180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.913180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.913180 (E_RNA) where: Base-Base interactions energy: -325.173 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.058 local terms energy: -128.682190 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -37.652 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: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -477.156718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.156718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.156718 (E_RNA) where: Base-Base interactions energy: -347.641 where: short stacking energy: -135.795 Base-Backbone interact. energy: -0.042 local terms energy: -129.474116 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -44.005 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: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -447.550488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.550488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.550488 (E_RNA) where: Base-Base interactions energy: -350.090 where: short stacking energy: -128.659 Base-Backbone interact. energy: -0.084 local terms energy: -97.375857 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -38.095 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -540.200675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.200675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.200675 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.041 local terms energy: -145.274824 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -44.995 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: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -539.435326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.435326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.435326 (E_RNA) where: Base-Base interactions energy: -387.126 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.001 local terms energy: -152.307371 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -532.516223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.516223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.516223 (E_RNA) where: Base-Base interactions energy: -392.040 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.001 local terms energy: -140.475306 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -526.625229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.625229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.625229 (E_RNA) where: Base-Base interactions energy: -381.602 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.045 local terms energy: -144.978515 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -518.138160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.138160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.138160 (E_RNA) where: Base-Base interactions energy: -377.878 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.001 local terms energy: -140.259229 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -504.666040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.666040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.666040 (E_RNA) where: Base-Base interactions energy: -370.110 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.246 local terms energy: -134.309750 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -496.871455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.871455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.871455 (E_RNA) where: Base-Base interactions energy: -364.466 where: short stacking energy: -141.931 Base-Backbone interact. energy: 0.356 local terms energy: -132.761958 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -42.465 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: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -452.480313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.480313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.480313 (E_RNA) where: Base-Base interactions energy: -331.228 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.017 local terms energy: -121.235164 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -38.137 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: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -441.323338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.323338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.323338 (E_RNA) where: Base-Base interactions energy: -315.957 where: short stacking energy: -117.331 Base-Backbone interact. energy: 0.574 local terms energy: -125.940589 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -464.848510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.848510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.848510 (E_RNA) where: Base-Base interactions energy: -357.441 where: short stacking energy: -132.233 Base-Backbone interact. energy: -0.330 local terms energy: -111.071340 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.994 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -540.982980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.982980 (E_RNA) where: Base-Base interactions energy: -389.351 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.042 local terms energy: -151.590705 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -532.859445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.859445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.859445 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -151.108 Base-Backbone interact. energy: -0.002 local terms energy: -141.925902 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -44.369 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -532.628262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.628262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.628262 (E_RNA) where: Base-Base interactions energy: -387.403 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.291 local terms energy: -144.934183 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -45.898 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -519.835016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.835016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.835016 (E_RNA) where: Base-Base interactions energy: -376.511 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.002 local terms energy: -143.321918 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -512.043878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.043878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.043878 (E_RNA) where: Base-Base interactions energy: -373.088 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.000 local terms energy: -138.955371 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -496.011375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.011375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.011375 (E_RNA) where: Base-Base interactions energy: -365.962 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.413 local terms energy: -129.636655 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -497.340778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.340778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.340778 (E_RNA) where: Base-Base interactions energy: -367.935 where: short stacking energy: -138.768 Base-Backbone interact. energy: -0.008 local terms energy: -129.397700 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -487.334496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.334496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.334496 (E_RNA) where: Base-Base interactions energy: -354.947 where: short stacking energy: -134.315 Base-Backbone interact. energy: -0.002 local terms energy: -132.385289 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -461.122345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.122345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.122345 (E_RNA) where: Base-Base interactions energy: -338.468 where: short stacking energy: -127.642 Base-Backbone interact. energy: -0.007 local terms energy: -122.648081 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -41.147 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -468.513502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.513502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.513502 (E_RNA) where: Base-Base interactions energy: -344.888 where: short stacking energy: -121.292 Base-Backbone interact. energy: -0.001 local terms energy: -123.624804 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -42.664 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -539.188248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.188248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.188248 (E_RNA) where: Base-Base interactions energy: -389.129 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.004 local terms energy: -150.056020 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -540.496878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.496878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.496878 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.000 local terms energy: -152.117458 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -531.674493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.674493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.674493 (E_RNA) where: Base-Base interactions energy: -377.789 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.239 local terms energy: -153.646562 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -506.614167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.614167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.614167 (E_RNA) where: Base-Base interactions energy: -372.758 where: short stacking energy: -141.849 Base-Backbone interact. energy: -0.041 local terms energy: -133.815649 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -509.593534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.593534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.593534 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -151.773 Base-Backbone interact. energy: -0.001 local terms energy: -121.916303 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -500.890830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.890830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.890830 (E_RNA) where: Base-Base interactions energy: -373.825 where: short stacking energy: -144.362 Base-Backbone interact. energy: -0.283 local terms energy: -126.782895 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -503.180023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.180023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.180023 (E_RNA) where: Base-Base interactions energy: -366.353 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.486 local terms energy: -136.341456 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -502.991104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.991104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.991104 (E_RNA) where: Base-Base interactions energy: -362.416 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.486 local terms energy: -140.088886 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -479.493362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.493362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.493362 (E_RNA) where: Base-Base interactions energy: -341.714 where: short stacking energy: -130.510 Base-Backbone interact. energy: -0.284 local terms energy: -137.494952 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -42.759 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: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -448.270394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.270394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.270394 (E_RNA) where: Base-Base interactions energy: -316.112 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.029 local terms energy: -132.129750 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -38.737 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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -535.579514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.579514 (E_RNA) where: Base-Base interactions energy: -388.094 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.002 local terms energy: -147.484120 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -526.287941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.287941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.287941 (E_RNA) where: Base-Base interactions energy: -381.997 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.008 local terms energy: -144.282156 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -529.550176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.550176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.550176 (E_RNA) where: Base-Base interactions energy: -383.532 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.001 local terms energy: -146.017538 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -522.956678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.956678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.956678 (E_RNA) where: Base-Base interactions energy: -387.830 where: short stacking energy: -141.107 Base-Backbone interact. energy: -0.041 local terms energy: -135.085148 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -506.765050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.765050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.765050 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.217 local terms energy: -131.794185 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -41.925 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: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -499.732025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.732025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.732025 (E_RNA) where: Base-Base interactions energy: -364.874 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.160 local terms energy: -134.698281 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -489.538257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.538257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.538257 (E_RNA) where: Base-Base interactions energy: -353.151 where: short stacking energy: -134.626 Base-Backbone interact. energy: -0.576 local terms energy: -135.811272 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -490.326984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.326984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.326984 (E_RNA) where: Base-Base interactions energy: -358.843 where: short stacking energy: -137.078 Base-Backbone interact. energy: -0.291 local terms energy: -131.193080 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -464.476051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.476051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.476051 (E_RNA) where: Base-Base interactions energy: -359.530 where: short stacking energy: -135.509 Base-Backbone interact. energy: -0.010 local terms energy: -104.936287 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -475.111966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.111966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.111966 (E_RNA) where: Base-Base interactions energy: -353.395 where: short stacking energy: -136.359 Base-Backbone interact. energy: -0.632 local terms energy: -121.789066 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -538.174640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.174640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.174640 (E_RNA) where: Base-Base interactions energy: -383.994 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.002 local terms energy: -154.178385 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -537.522795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.522795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.522795 (E_RNA) where: Base-Base interactions energy: -390.324 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.014 local terms energy: -147.185065 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -44.422 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -521.258428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.258428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.258428 (E_RNA) where: Base-Base interactions energy: -392.010 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.003 local terms energy: -129.246146 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -523.428185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.428185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.428185 (E_RNA) where: Base-Base interactions energy: -388.115 where: short stacking energy: -149.347 Base-Backbone interact. energy: -0.001 local terms energy: -135.312273 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -518.372825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.372825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.372825 (E_RNA) where: Base-Base interactions energy: -382.072 where: short stacking energy: -143.107 Base-Backbone interact. energy: -0.789 local terms energy: -135.512176 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -42.225 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -496.925323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.925323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.925323 (E_RNA) where: Base-Base interactions energy: -360.180 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.002 local terms energy: -136.743846 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -511.027642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.027642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.027642 (E_RNA) where: Base-Base interactions energy: -375.974 where: short stacking energy: -143.632 Base-Backbone interact. energy: -0.003 local terms energy: -135.050594 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -23.005 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: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -490.123948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.123948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.123948 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.001 local terms energy: -130.682207 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -482.585057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.585057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.585057 (E_RNA) where: Base-Base interactions energy: -360.584 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.002 local terms energy: -123.460094 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -429.471397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.471397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.471397 (E_RNA) where: Base-Base interactions energy: -313.191 where: short stacking energy: -117.298 Base-Backbone interact. energy: -0.218 local terms energy: -116.063181 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -538.326625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.326625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.326625 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -142.142 Base-Backbone interact. energy: -0.041 local terms energy: -154.768761 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -535.565546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.565546 (E_RNA) where: Base-Base interactions energy: -384.057 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.043 local terms energy: -151.465592 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -521.033020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.033020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.033020 (E_RNA) where: Base-Base interactions energy: -380.482 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.001 local terms energy: -140.549902 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -513.720129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.720129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.720129 (E_RNA) where: Base-Base interactions energy: -367.352 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.631 local terms energy: -145.737869 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -511.745657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.745657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.745657 (E_RNA) where: Base-Base interactions energy: -381.742 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.003 local terms energy: -130.000804 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -514.658754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.658754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.658754 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -141.890 Base-Backbone interact. energy: -0.002 local terms energy: -143.430000 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -493.824484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.824484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.824484 (E_RNA) where: Base-Base interactions energy: -351.438 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.002 local terms energy: -142.383795 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -44.457 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -486.634199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.634199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.634199 (E_RNA) where: Base-Base interactions energy: -358.610 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.047 local terms energy: -127.977716 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -455.278818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.278818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.278818 (E_RNA) where: Base-Base interactions energy: -330.922 where: short stacking energy: -127.133 Base-Backbone interact. energy: -0.051 local terms energy: -124.305637 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -401.055502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.055502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.055502 (E_RNA) where: Base-Base interactions energy: -287.915 where: short stacking energy: -96.843 Base-Backbone interact. energy: -0.136 local terms energy: -113.003543 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -533.033416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.033416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.033416 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.000 local terms energy: -145.019367 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -532.711500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.711500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.711500 (E_RNA) where: Base-Base interactions energy: -387.048 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.123 local terms energy: -145.540103 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -527.788524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.788524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.788524 (E_RNA) where: Base-Base interactions energy: -388.223 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.279 local terms energy: -139.628000 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -521.968560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.968560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.968560 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.127 local terms energy: -137.790741 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -510.441378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.441378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.441378 (E_RNA) where: Base-Base interactions energy: -378.532 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.001 local terms energy: -131.991451 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -499.908199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.908199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.908199 (E_RNA) where: Base-Base interactions energy: -370.556 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.001 local terms energy: -129.351606 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -484.300047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.300047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.300047 (E_RNA) where: Base-Base interactions energy: -352.251 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.145 local terms energy: -131.903765 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -481.524911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.524911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.524911 (E_RNA) where: Base-Base interactions energy: -356.856 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.585 local terms energy: -124.083849 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -457.175569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.175569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.175569 (E_RNA) where: Base-Base interactions energy: -333.219 where: short stacking energy: -124.741 Base-Backbone interact. energy: -0.098 local terms energy: -123.859026 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -410.973345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.973345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.973345 (E_RNA) where: Base-Base interactions energy: -293.111 where: short stacking energy: -105.137 Base-Backbone interact. energy: -0.413 local terms energy: -117.449536 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -539.435049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.435049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.435049 (E_RNA) where: Base-Base interactions energy: -383.873 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.001 local terms energy: -155.560705 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -45.397 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -533.803848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.803848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.803848 (E_RNA) where: Base-Base interactions energy: -385.938 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.006 local terms energy: -147.859423 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -44.292 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -533.216536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.216536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.216536 (E_RNA) where: Base-Base interactions energy: -380.208 where: short stacking energy: -148.319 Base-Backbone interact. energy: -0.003 local terms energy: -153.005539 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -527.550211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.550211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.550211 (E_RNA) where: Base-Base interactions energy: -386.281 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.001 local terms energy: -143.641363 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -511.595012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.595012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.595012 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -143.119 Base-Backbone interact. energy: -0.001 local terms energy: -139.052627 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -508.153913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.153913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.153913 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.004 local terms energy: -137.848502 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -43.469 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: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -503.772455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.772455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.772455 (E_RNA) where: Base-Base interactions energy: -369.991 where: short stacking energy: -145.936 Base-Backbone interact. energy: -0.015 local terms energy: -133.765766 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -478.496993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.496993 (E_RNA) where: Base-Base interactions energy: -352.708 where: short stacking energy: -133.812 Base-Backbone interact. energy: -0.058 local terms energy: -126.708393 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -422.322759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.322759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.322759 (E_RNA) where: Base-Base interactions energy: -316.753 where: short stacking energy: -117.625 Base-Backbone interact. energy: -0.047 local terms energy: -105.522286 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -467.535188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.535188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.535188 (E_RNA) where: Base-Base interactions energy: -334.042 where: short stacking energy: -132.621 Base-Backbone interact. energy: 0.397 local terms energy: -133.890838 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -38.677 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: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -541.021481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.021481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021481 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.000 local terms energy: -148.337267 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -537.796147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.796147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.796147 (E_RNA) where: Base-Base interactions energy: -387.452 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.002 local terms energy: -150.342101 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -527.069609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.069609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.069609 (E_RNA) where: Base-Base interactions energy: -383.757 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.001 local terms energy: -143.311724 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -513.080079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.080079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.080079 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -139.605 Base-Backbone interact. energy: -0.001 local terms energy: -136.456794 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -512.487303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.487303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.487303 (E_RNA) where: Base-Base interactions energy: -372.231 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.001 local terms energy: -140.255280 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -502.638857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.638857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.638857 (E_RNA) where: Base-Base interactions energy: -374.863 where: short stacking energy: -143.981 Base-Backbone interact. energy: -0.001 local terms energy: -127.775356 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -41.480 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: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -507.405527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.405527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.405527 (E_RNA) where: Base-Base interactions energy: -373.085 where: short stacking energy: -147.138 Base-Backbone interact. energy: -0.000 local terms energy: -134.320004 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -45.950 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: 436 Temperature: 1.250000 Total energy: -448.241637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.241637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.241637 (E_RNA) where: Base-Base interactions energy: -325.933 where: short stacking energy: -127.897 Base-Backbone interact. energy: -0.248 local terms energy: -122.068763 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -442.996894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.996894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.996894 (E_RNA) where: Base-Base interactions energy: -314.680 where: short stacking energy: -116.527 Base-Backbone interact. energy: -0.089 local terms energy: -128.227743 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -443.179428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.179428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.179428 (E_RNA) where: Base-Base interactions energy: -322.661 where: short stacking energy: -129.684 Base-Backbone interact. energy: -0.104 local terms energy: -120.414609 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -36.138 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: 437 Temperature: 0.900000 Total energy: -536.012765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.012765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.012765 (E_RNA) where: Base-Base interactions energy: -386.788 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.000 local terms energy: -149.224346 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -534.018879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.018879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.018879 (E_RNA) where: Base-Base interactions energy: -383.460 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.000 local terms energy: -150.558177 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -42.838 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: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -536.835475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.835475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.835475 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.001 local terms energy: -144.328783 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -526.693359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.693359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.693359 (E_RNA) where: Base-Base interactions energy: -390.550 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.013 local terms energy: -136.130266 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -509.743020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.743020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.743020 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.283 local terms energy: -142.111285 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -500.143945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.143945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.143945 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -142.609 Base-Backbone interact. energy: -0.001 local terms energy: -124.442635 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -514.856759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.856759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.856759 (E_RNA) where: Base-Base interactions energy: -371.950 where: short stacking energy: -142.781 Base-Backbone interact. energy: -0.000 local terms energy: -142.906176 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -41.779 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: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -491.635314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.635314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.635314 (E_RNA) where: Base-Base interactions energy: -366.091 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.006 local terms energy: -125.538697 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -438.329114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.329114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.329114 (E_RNA) where: Base-Base interactions energy: -303.143 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.079 local terms energy: -135.112463 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -479.712298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.712298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.712298 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.186 local terms energy: -126.535738 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -541.155146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.155146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.155146 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.001 local terms energy: -153.226054 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -533.171964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.171964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.171964 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.046 local terms energy: -143.494233 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -523.582115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.582115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.582115 (E_RNA) where: Base-Base interactions energy: -380.891 where: short stacking energy: -147.836 Base-Backbone interact. energy: -0.001 local terms energy: -142.690667 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -525.896821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.896821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.896821 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -146.241 Base-Backbone interact. energy: 1.009 local terms energy: -141.561791 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -516.564540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.564540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.564540 (E_RNA) where: Base-Base interactions energy: -381.399 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.012 local terms energy: -135.153002 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -507.589126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.589126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.589126 (E_RNA) where: Base-Base interactions energy: -369.968 where: short stacking energy: -144.636 Base-Backbone interact. energy: -0.126 local terms energy: -137.494917 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -487.516503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.516503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.516503 (E_RNA) where: Base-Base interactions energy: -354.432 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.000 local terms energy: -133.084184 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -483.162360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.162360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.162360 (E_RNA) where: Base-Base interactions energy: -355.025 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.463 local terms energy: -127.674029 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -452.554856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.554856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.554856 (E_RNA) where: Base-Base interactions energy: -321.327 where: short stacking energy: -122.399 Base-Backbone interact. energy: -0.137 local terms energy: -131.091146 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -437.929212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.929212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.929212 (E_RNA) where: Base-Base interactions energy: -328.737 where: short stacking energy: -124.957 Base-Backbone interact. energy: 0.765 local terms energy: -109.957608 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -36.350 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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -537.585103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.585103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.585103 (E_RNA) where: Base-Base interactions energy: -389.348 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.001 local terms energy: -148.236003 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -534.750746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.750746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.750746 (E_RNA) where: Base-Base interactions energy: -383.539 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.001 local terms energy: -151.211256 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -528.491488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.491488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.491488 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.003 local terms energy: -144.541917 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -43.461 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -528.762575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.762575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.762575 (E_RNA) where: Base-Base interactions energy: -384.401 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.003 local terms energy: -144.358107 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -45.167 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: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -514.964707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.964707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.964707 (E_RNA) where: Base-Base interactions energy: -380.053 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.001 local terms energy: -134.911603 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -519.484252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.484252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484252 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -145.154 Base-Backbone interact. energy: -0.406 local terms energy: -138.466553 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -488.126934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.126934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.126934 (E_RNA) where: Base-Base interactions energy: -369.894 where: short stacking energy: -140.589 Base-Backbone interact. energy: -0.001 local terms energy: -122.612176 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -487.755080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.755080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.755080 (E_RNA) where: Base-Base interactions energy: -363.180 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.005 local terms energy: -124.570509 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -477.050324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.050324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.050324 (E_RNA) where: Base-Base interactions energy: -349.572 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.661 local terms energy: -126.816613 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -429.414644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.414644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.414644 (E_RNA) where: Base-Base interactions energy: -305.634 where: short stacking energy: -120.466 Base-Backbone interact. energy: -0.062 local terms energy: -123.718307 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -533.164939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.164939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.164939 (E_RNA) where: Base-Base interactions energy: -389.341 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.000 local terms energy: -143.823296 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -44.994 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: 440 Temperature: 0.950000 Total energy: -536.580423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.580423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.580423 (E_RNA) where: Base-Base interactions energy: -394.725 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.042 local terms energy: -141.813400 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -516.505356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.505356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.505356 (E_RNA) where: Base-Base interactions energy: -373.145 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.239 local terms energy: -143.121740 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -44.488 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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -518.280024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.280024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.280024 (E_RNA) where: Base-Base interactions energy: -383.205 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.042 local terms energy: -135.033157 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -516.506599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.506599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.506599 (E_RNA) where: Base-Base interactions energy: -375.909 where: short stacking energy: -144.799 Base-Backbone interact. energy: -0.025 local terms energy: -140.573124 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -507.548434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.548434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.548434 (E_RNA) where: Base-Base interactions energy: -372.442 where: short stacking energy: -142.653 Base-Backbone interact. energy: -0.002 local terms energy: -135.104453 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.648 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -506.221379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.221379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.221379 (E_RNA) where: Base-Base interactions energy: -375.695 where: short stacking energy: -135.726 Base-Backbone interact. energy: -0.291 local terms energy: -130.235355 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -41.499 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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -465.270948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.270948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.270948 (E_RNA) where: Base-Base interactions energy: -335.183 where: short stacking energy: -128.494 Base-Backbone interact. energy: 4.458 local terms energy: -134.545867 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -472.258214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.258214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.258214 (E_RNA) where: Base-Base interactions energy: -347.665 where: short stacking energy: -136.846 Base-Backbone interact. energy: -0.001 local terms energy: -124.592001 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -458.346466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.346466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.346466 (E_RNA) where: Base-Base interactions energy: -337.115 where: short stacking energy: -131.449 Base-Backbone interact. energy: -0.062 local terms energy: -121.168974 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -39.329 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -530.370241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.370241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.370241 (E_RNA) where: Base-Base interactions energy: -378.222 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.001 local terms energy: -152.326733 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -528.879921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.879921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.879921 (E_RNA) where: Base-Base interactions energy: -390.015 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.006 local terms energy: -138.858535 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -531.479665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.479665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.479665 (E_RNA) where: Base-Base interactions energy: -382.542 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.003 local terms energy: -148.934821 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -522.999397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.999397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.999397 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -138.055 Base-Backbone interact. energy: -0.000 local terms energy: -144.826896 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -501.521147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.521147 (E_RNA) where: Base-Base interactions energy: -363.507 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.002 local terms energy: -138.012220 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -495.170345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.170345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.170345 (E_RNA) where: Base-Base interactions energy: -366.811 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.014 local terms energy: -128.345984 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -507.817451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.817451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.817451 (E_RNA) where: Base-Base interactions energy: -370.085 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.000 local terms energy: -137.731760 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -469.381479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.381479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.381479 (E_RNA) where: Base-Base interactions energy: -337.947 where: short stacking energy: -125.119 Base-Backbone interact. energy: -0.305 local terms energy: -131.129917 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -469.397157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.397157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.397157 (E_RNA) where: Base-Base interactions energy: -342.689 where: short stacking energy: -127.765 Base-Backbone interact. energy: -0.052 local terms energy: -126.656369 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -458.785303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.785303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.785303 (E_RNA) where: Base-Base interactions energy: -337.015 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.006 local terms energy: -121.764013 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -40.910 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: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -543.184791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.184791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.184791 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.362 local terms energy: -148.991875 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -46.145 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: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -521.774848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.774848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.774848 (E_RNA) where: Base-Base interactions energy: -382.240 where: short stacking energy: -142.913 Base-Backbone interact. energy: -0.003 local terms energy: -139.855734 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -542.418795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.418795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418795 (E_RNA) where: Base-Base interactions energy: -386.893 where: short stacking energy: -149.009 Base-Backbone interact. energy: -0.000 local terms energy: -155.525506 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -522.397295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.397295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.397295 (E_RNA) where: Base-Base interactions energy: -379.024 where: short stacking energy: -144.305 Base-Backbone interact. energy: -0.002 local terms energy: -143.772404 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -506.870078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.870078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.870078 (E_RNA) where: Base-Base interactions energy: -373.392 where: short stacking energy: -141.520 Base-Backbone interact. energy: -0.166 local terms energy: -133.312434 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -42.580 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -514.375607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.375607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.375607 (E_RNA) where: Base-Base interactions energy: -379.018 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.001 local terms energy: -135.356103 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -504.867063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.867063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.867063 (E_RNA) where: Base-Base interactions energy: -370.669 where: short stacking energy: -143.799 Base-Backbone interact. energy: -0.003 local terms energy: -134.194675 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -41.102 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: 442 Temperature: 1.250000 Total energy: -483.468089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.468089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.468089 (E_RNA) where: Base-Base interactions energy: -361.471 where: short stacking energy: -136.600 Base-Backbone interact. energy: -1.149 local terms energy: -120.848210 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -476.654561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.654561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.654561 (E_RNA) where: Base-Base interactions energy: -349.467 where: short stacking energy: -133.682 Base-Backbone interact. energy: -0.001 local terms energy: -128.154185 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -458.329970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.329970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.329970 (E_RNA) where: Base-Base interactions energy: -339.649 where: short stacking energy: -130.127 Base-Backbone interact. energy: -0.124 local terms energy: -118.615195 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -533.716251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.716251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716251 (E_RNA) where: Base-Base interactions energy: -391.461 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.001 local terms energy: -142.254167 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -541.368219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.368219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.368219 (E_RNA) where: Base-Base interactions energy: -396.501 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.289 local terms energy: -144.578403 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -43.248 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: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -516.570565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.570565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.570565 (E_RNA) where: Base-Base interactions energy: -373.305 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.400 local terms energy: -143.945303 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -43.002 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: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -522.971886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.971886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.971886 (E_RNA) where: Base-Base interactions energy: -386.506 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.587 local terms energy: -135.878592 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -501.327075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.327075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.327075 (E_RNA) where: Base-Base interactions energy: -369.187 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.076 local terms energy: -132.064275 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -41.188 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: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -502.851561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.851561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.851561 (E_RNA) where: Base-Base interactions energy: -374.099 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.001 local terms energy: -129.652820 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -506.788134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.788134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.788134 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.001 local terms energy: -132.629591 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -492.793079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.793079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.793079 (E_RNA) where: Base-Base interactions energy: -358.951 where: short stacking energy: -137.757 Base-Backbone interact. energy: -0.001 local terms energy: -133.840465 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -471.917248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.917248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.917248 (E_RNA) where: Base-Base interactions energy: -345.577 where: short stacking energy: -134.379 Base-Backbone interact. energy: 0.612 local terms energy: -126.953023 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -470.688044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.688044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.688044 (E_RNA) where: Base-Base interactions energy: -346.119 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.159 local terms energy: -124.409950 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -540.289763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.289763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.289763 (E_RNA) where: Base-Base interactions energy: -395.362 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.042 local terms energy: -144.885572 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -527.563807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.563807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.563807 (E_RNA) where: Base-Base interactions energy: -388.223 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.124 local terms energy: -139.216469 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -517.912617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.912617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.912617 (E_RNA) where: Base-Base interactions energy: -385.253 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.003 local terms energy: -134.037088 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -40.786 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: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -532.671318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.671318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.671318 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.001 local terms energy: -141.200950 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -519.281333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.281333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.281333 (E_RNA) where: Base-Base interactions energy: -375.864 where: short stacking energy: -141.770 Base-Backbone interact. energy: -0.002 local terms energy: -143.800795 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -517.085415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.085415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.085415 (E_RNA) where: Base-Base interactions energy: -364.252 where: short stacking energy: -143.208 Base-Backbone interact. energy: -0.004 local terms energy: -152.909262 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -486.196370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.196370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.196370 (E_RNA) where: Base-Base interactions energy: -363.457 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.001 local terms energy: -122.738665 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -496.120563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.120563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.120563 (E_RNA) where: Base-Base interactions energy: -366.333 where: short stacking energy: -138.839 Base-Backbone interact. energy: -0.002 local terms energy: -129.785396 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -508.099199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.099199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.099199 (E_RNA) where: Base-Base interactions energy: -376.498 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.001 local terms energy: -132.817741 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -475.436949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.436949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.436949 (E_RNA) where: Base-Base interactions energy: -363.291 where: short stacking energy: -140.815 Base-Backbone interact. energy: -0.061 local terms energy: -112.084367 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -40.209 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: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -543.411301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.411301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.411301 (E_RNA) where: Base-Base interactions energy: -395.571 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.001 local terms energy: -147.839882 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -526.021400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.021400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.021400 (E_RNA) where: Base-Base interactions energy: -384.598 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.240 local terms energy: -143.159839 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -515.630169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.630169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.630169 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.001 local terms energy: -142.655283 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -525.870949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.870949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.870949 (E_RNA) where: Base-Base interactions energy: -380.569 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.010 local terms energy: -145.291879 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -520.581187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.581187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.581187 (E_RNA) where: Base-Base interactions energy: -385.862 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.124 local terms energy: -136.151501 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -477.213713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.213713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.213713 (E_RNA) where: Base-Base interactions energy: -348.377 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.413 local terms energy: -128.424346 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -503.541590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.541590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.541590 (E_RNA) where: Base-Base interactions energy: -366.643 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.158 local terms energy: -136.923719 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -489.261985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.261985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.261985 (E_RNA) where: Base-Base interactions energy: -363.184 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.528 local terms energy: -125.550260 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -445.370004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.370004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.370004 (E_RNA) where: Base-Base interactions energy: -329.280 where: short stacking energy: -127.837 Base-Backbone interact. energy: -0.165 local terms energy: -115.924962 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -448.185447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.185447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.185447 (E_RNA) where: Base-Base interactions energy: -320.825 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.237 local terms energy: -127.123284 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -530.677580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.677580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677580 (E_RNA) where: Base-Base interactions energy: -389.978 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.002 local terms energy: -140.698121 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -46.680 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -537.521233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.521233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.521233 (E_RNA) where: Base-Base interactions energy: -390.386 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.003 local terms energy: -147.131886 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -44.038 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -532.156034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.156034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.156034 (E_RNA) where: Base-Base interactions energy: -385.813 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.003 local terms energy: -146.339946 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -510.693891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.693891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.693891 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.002 local terms energy: -125.788057 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.910 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: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -516.758873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.758873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.758873 (E_RNA) where: Base-Base interactions energy: -379.469 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.749 local terms energy: -136.540659 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -505.960684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.960684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.960684 (E_RNA) where: Base-Base interactions energy: -374.886 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.133 local terms energy: -130.941758 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -502.042931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.042931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.042931 (E_RNA) where: Base-Base interactions energy: -372.459 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.001 local terms energy: -129.583420 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -41.210 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: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -490.889795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.889795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.889795 (E_RNA) where: Base-Base interactions energy: -354.359 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.004 local terms energy: -136.527065 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -438.187111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.187111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.187111 (E_RNA) where: Base-Base interactions energy: -314.941 where: short stacking energy: -117.681 Base-Backbone interact. energy: -0.736 local terms energy: -123.408533 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -393.209944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.209944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.209944 (E_RNA) where: Base-Base interactions energy: -284.973 where: short stacking energy: -108.709 Base-Backbone interact. energy: -0.183 local terms energy: -108.054449 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -29.145 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: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -538.843194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.843194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.843194 (E_RNA) where: Base-Base interactions energy: -386.896 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.000 local terms energy: -151.946728 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -537.309826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.309826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.309826 (E_RNA) where: Base-Base interactions energy: -388.127 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.002 local terms energy: -149.180824 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -43.966 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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -534.550755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.550755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.550755 (E_RNA) where: Base-Base interactions energy: -392.052 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.000 local terms energy: -142.498830 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -512.257410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.257410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.257410 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -146.243 Base-Backbone interact. energy: -0.004 local terms energy: -130.202960 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -509.570779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.570779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.570779 (E_RNA) where: Base-Base interactions energy: -375.821 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.001 local terms energy: -133.749652 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -508.065784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.065784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.065784 (E_RNA) where: Base-Base interactions energy: -374.292 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.008 local terms energy: -133.765623 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -491.236653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.236653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.236653 (E_RNA) where: Base-Base interactions energy: -362.293 where: short stacking energy: -137.369 Base-Backbone interact. energy: -1.335 local terms energy: -127.608770 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -485.389815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.389815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.389815 (E_RNA) where: Base-Base interactions energy: -366.184 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.017 local terms energy: -119.189557 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -448.639948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.639948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.639948 (E_RNA) where: Base-Base interactions energy: -337.850 where: short stacking energy: -122.993 Base-Backbone interact. energy: -0.001 local terms energy: -110.789694 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -429.094083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.094083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.094083 (E_RNA) where: Base-Base interactions energy: -311.933 where: short stacking energy: -118.865 Base-Backbone interact. energy: -0.058 local terms energy: -117.102709 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -536.773336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.773336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.773336 (E_RNA) where: Base-Base interactions energy: -388.445 where: short stacking energy: -148.095 Base-Backbone interact. energy: -0.001 local terms energy: -148.355130 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.552 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: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -537.095321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.095321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.095321 (E_RNA) where: Base-Base interactions energy: -389.608 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.003 local terms energy: -147.483556 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -523.168308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.168308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.168308 (E_RNA) where: Base-Base interactions energy: -374.559 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.005 local terms energy: -148.604248 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -44.083 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -530.250071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.250071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.250071 (E_RNA) where: Base-Base interactions energy: -380.680 where: short stacking energy: -147.843 Base-Backbone interact. energy: -0.000 local terms energy: -149.569327 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -514.713591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.713591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.713591 (E_RNA) where: Base-Base interactions energy: -375.932 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.001 local terms energy: -138.780141 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -486.492752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.492752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.492752 (E_RNA) where: Base-Base interactions energy: -362.475 where: short stacking energy: -138.451 Base-Backbone interact. energy: -0.010 local terms energy: -124.008018 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -488.437670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.437670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.437670 (E_RNA) where: Base-Base interactions energy: -346.005 where: short stacking energy: -134.131 Base-Backbone interact. energy: -0.008 local terms energy: -142.425026 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -488.761873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.761873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.761873 (E_RNA) where: Base-Base interactions energy: -361.958 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.009 local terms energy: -126.794939 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -470.290135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.290135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.290135 (E_RNA) where: Base-Base interactions energy: -360.637 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.036 local terms energy: -109.616501 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -445.478750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.478750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.478750 (E_RNA) where: Base-Base interactions energy: -312.760 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.198 local terms energy: -132.520469 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -534.642375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.642375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.642375 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.001 local terms energy: -139.364655 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -532.531560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.531560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.531560 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.182 local terms energy: -143.270670 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.188 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -521.314146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.314146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314146 (E_RNA) where: Base-Base interactions energy: -384.001 where: short stacking energy: -145.729 Base-Backbone interact. energy: -0.001 local terms energy: -137.312277 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -526.872871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.872871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.872871 (E_RNA) where: Base-Base interactions energy: -383.464 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.002 local terms energy: -143.406515 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -505.360400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.360400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.360400 (E_RNA) where: Base-Base interactions energy: -370.068 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.241 local terms energy: -135.349817 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -519.103387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.103387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.103387 (E_RNA) where: Base-Base interactions energy: -374.106 where: short stacking energy: -143.587 Base-Backbone interact. energy: -0.000 local terms energy: -145.178333 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -501.319564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.319564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.319564 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.213 local terms energy: -122.297855 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -487.251099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.251099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.251099 (E_RNA) where: Base-Base interactions energy: -362.076 where: short stacking energy: -135.548 Base-Backbone interact. energy: -0.003 local terms energy: -125.172717 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -19.839 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: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -441.445306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.445306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.445306 (E_RNA) where: Base-Base interactions energy: -330.863 where: short stacking energy: -116.363 Base-Backbone interact. energy: -0.089 local terms energy: -111.549184 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -358.206385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.206385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.206385 (E_RNA) where: Base-Base interactions energy: -251.306 where: short stacking energy: -100.202 Base-Backbone interact. energy: -1.007 local terms energy: -105.893463 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -30.319 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -533.969451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.969451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.969451 (E_RNA) where: Base-Base interactions energy: -388.424 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.125 local terms energy: -145.420612 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -537.898898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.898898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.898898 (E_RNA) where: Base-Base interactions energy: -386.146 where: short stacking energy: -148.322 Base-Backbone interact. energy: -0.000 local terms energy: -151.752503 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -527.376641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.376641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.376641 (E_RNA) where: Base-Base interactions energy: -381.329 where: short stacking energy: -151.334 Base-Backbone interact. energy: -0.077 local terms energy: -145.969988 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -502.762688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.762688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.762688 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.007 local terms energy: -120.180528 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -517.515177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.515177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.515177 (E_RNA) where: Base-Base interactions energy: -382.983 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.001 local terms energy: -135.225753 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -510.423217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.423217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.423217 (E_RNA) where: Base-Base interactions energy: -372.156 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.157 local terms energy: -139.266759 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -497.413455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.413455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.413455 (E_RNA) where: Base-Base interactions energy: -368.837 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.006 local terms energy: -128.569766 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -40.623 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: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -495.186854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.186854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.186854 (E_RNA) where: Base-Base interactions energy: -362.745 where: short stacking energy: -142.381 Base-Backbone interact. energy: -0.006 local terms energy: -132.435555 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -474.472570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.472570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.472570 (E_RNA) where: Base-Base interactions energy: -338.551 where: short stacking energy: -128.939 Base-Backbone interact. energy: -0.015 local terms energy: -135.906041 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -424.339934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.339934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.339934 (E_RNA) where: Base-Base interactions energy: -311.832 where: short stacking energy: -118.686 Base-Backbone interact. energy: -0.344 local terms energy: -112.163915 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -538.914290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.914290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.914290 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.211 local terms energy: -149.203931 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -535.629953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.629953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.629953 (E_RNA) where: Base-Base interactions energy: -387.639 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.291 local terms energy: -147.700139 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -43.159 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: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -528.954464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.954464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.954464 (E_RNA) where: Base-Base interactions energy: -393.604 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.001 local terms energy: -135.349281 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -516.529558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.529558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.529558 (E_RNA) where: Base-Base interactions energy: -369.759 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.240 local terms energy: -146.530898 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -45.209 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: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -510.075028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.075028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.075028 (E_RNA) where: Base-Base interactions energy: -373.593 where: short stacking energy: -141.483 Base-Backbone interact. energy: -0.001 local terms energy: -136.480623 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -509.011260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.011260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.011260 (E_RNA) where: Base-Base interactions energy: -374.478 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.001 local terms energy: -137.080903 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -481.916918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.916918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.916918 (E_RNA) where: Base-Base interactions energy: -354.226 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.003 local terms energy: -127.688270 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -42.344 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: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -492.331204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.331204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.331204 (E_RNA) where: Base-Base interactions energy: -361.225 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.002 local terms energy: -131.104245 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -492.930241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.930241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.930241 (E_RNA) where: Base-Base interactions energy: -365.213 where: short stacking energy: -140.752 Base-Backbone interact. energy: 0.324 local terms energy: -128.041209 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -438.777274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.777274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.777274 (E_RNA) where: Base-Base interactions energy: -318.890 where: short stacking energy: -114.135 Base-Backbone interact. energy: 2.386 local terms energy: -122.273473 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -37.957 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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -537.067232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.067232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.067232 (E_RNA) where: Base-Base interactions energy: -389.857 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.003 local terms energy: -147.207538 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -44.525 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -533.892837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.892837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.892837 (E_RNA) where: Base-Base interactions energy: -386.967 where: short stacking energy: -150.087 Base-Backbone interact. energy: -0.041 local terms energy: -146.884860 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -519.595918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.595918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.595918 (E_RNA) where: Base-Base interactions energy: -376.051 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.002 local terms energy: -143.543015 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -44.498 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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -496.805300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.805300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.805300 (E_RNA) where: Base-Base interactions energy: -373.671 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.004 local terms energy: -123.129874 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -516.303332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.303332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.303332 (E_RNA) where: Base-Base interactions energy: -377.678 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.000 local terms energy: -140.264675 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -511.150751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.150751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.150751 (E_RNA) where: Base-Base interactions energy: -369.359 where: short stacking energy: -141.232 Base-Backbone interact. energy: -0.000 local terms energy: -142.551770 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -494.996642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.996642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.996642 (E_RNA) where: Base-Base interactions energy: -371.865 where: short stacking energy: -140.713 Base-Backbone interact. energy: -0.010 local terms energy: -123.121593 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -20.319 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -500.610272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.610272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.610272 (E_RNA) where: Base-Base interactions energy: -378.855 where: short stacking energy: -147.564 Base-Backbone interact. energy: -0.044 local terms energy: -121.711899 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -42.810 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -479.858803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.858803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.858803 (E_RNA) where: Base-Base interactions energy: -356.579 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.002 local terms energy: -123.278491 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -421.717584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.717584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.717584 (E_RNA) where: Base-Base interactions energy: -300.467 where: short stacking energy: -117.354 Base-Backbone interact. energy: -0.160 local terms energy: -121.090749 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -536.960930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.960930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.960930 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.001 local terms energy: -142.747046 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -536.071558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.071558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.071558 (E_RNA) where: Base-Base interactions energy: -393.818 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.000 local terms energy: -142.253159 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -527.400442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.400442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.400442 (E_RNA) where: Base-Base interactions energy: -381.650 where: short stacking energy: -143.698 Base-Backbone interact. energy: -0.001 local terms energy: -145.749595 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -46.080 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: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -511.275261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.275261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.275261 (E_RNA) where: Base-Base interactions energy: -366.837 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.593 local terms energy: -144.240589 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -507.041491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.041491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.041491 (E_RNA) where: Base-Base interactions energy: -381.801 where: short stacking energy: -140.193 Base-Backbone interact. energy: -0.003 local terms energy: -125.237852 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -502.228533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.228533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.228533 (E_RNA) where: Base-Base interactions energy: -368.959 where: short stacking energy: -139.701 Base-Backbone interact. energy: 0.211 local terms energy: -133.480277 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -482.088013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.088013 (E_RNA) where: Base-Base interactions energy: -357.813 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.608 local terms energy: -123.670844 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -493.899789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.899789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.899789 (E_RNA) where: Base-Base interactions energy: -367.115 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.124 local terms energy: -126.660691 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -465.347289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.347289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.347289 (E_RNA) where: Base-Base interactions energy: -338.698 where: short stacking energy: -128.776 Base-Backbone interact. energy: -0.287 local terms energy: -126.362674 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -445.716815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.716815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.716815 (E_RNA) where: Base-Base interactions energy: -335.578 where: short stacking energy: -122.271 Base-Backbone interact. energy: -0.886 local terms energy: -109.253157 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -35.895 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: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -538.726664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.726664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.726664 (E_RNA) where: Base-Base interactions energy: -389.979 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.001 local terms energy: -148.747453 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -533.631569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.631569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.631569 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -146.936 Base-Backbone interact. energy: -0.001 local terms energy: -149.769002 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -526.062853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.062853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.062853 (E_RNA) where: Base-Base interactions energy: -384.537 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.001 local terms energy: -141.572351 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -518.009143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.009143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.009143 (E_RNA) where: Base-Base interactions energy: -373.766 where: short stacking energy: -146.193 Base-Backbone interact. energy: -1.066 local terms energy: -143.177205 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -505.961124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.961124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.961124 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.247 local terms energy: -138.868905 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -502.374252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.374252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.374252 (E_RNA) where: Base-Base interactions energy: -373.218 where: short stacking energy: -139.527 Base-Backbone interact. energy: -0.005 local terms energy: -129.151512 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -491.739240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.739240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.739240 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -136.978 Base-Backbone interact. energy: -0.002 local terms energy: -130.917745 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -43.331 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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -486.610295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.610295 (E_RNA) where: Base-Base interactions energy: -356.397 where: short stacking energy: -136.730 Base-Backbone interact. energy: -0.159 local terms energy: -130.054313 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -439.090657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.090657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.090657 (E_RNA) where: Base-Base interactions energy: -317.849 where: short stacking energy: -116.641 Base-Backbone interact. energy: 1.220 local terms energy: -122.461890 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -416.562666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.562666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.562666 (E_RNA) where: Base-Base interactions energy: -291.821 where: short stacking energy: -107.867 Base-Backbone interact. energy: -0.216 local terms energy: -124.525807 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -33.873 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: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -537.396579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.396579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.396579 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.156 local terms energy: -147.738849 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -527.769765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.769765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.769765 (E_RNA) where: Base-Base interactions energy: -384.654 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.008 local terms energy: -143.495875 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -528.736645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.736645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.736645 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -144.494 Base-Backbone interact. energy: -0.001 local terms energy: -145.457034 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -510.852651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.852651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.852651 (E_RNA) where: Base-Base interactions energy: -376.114 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.034 local terms energy: -134.704796 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -40.314 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: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -506.276521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.276521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.276521 (E_RNA) where: Base-Base interactions energy: -371.348 where: short stacking energy: -139.298 Base-Backbone interact. energy: 0.846 local terms energy: -135.775190 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -45.223 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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -497.681140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.681140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.681140 (E_RNA) where: Base-Base interactions energy: -370.094 where: short stacking energy: -142.925 Base-Backbone interact. energy: -0.001 local terms energy: -127.585875 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -491.350733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.350733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.350733 (E_RNA) where: Base-Base interactions energy: -364.284 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.095 local terms energy: -126.972594 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -38.493 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: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -491.376285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.376285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.376285 (E_RNA) where: Base-Base interactions energy: -354.361 where: short stacking energy: -133.369 Base-Backbone interact. energy: 0.645 local terms energy: -137.659740 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -412.797854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.797854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.797854 (E_RNA) where: Base-Base interactions energy: -294.257 where: short stacking energy: -111.276 Base-Backbone interact. energy: -0.032 local terms energy: -118.923862 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -380.629461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.629461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.629461 (E_RNA) where: Base-Base interactions energy: -279.769 where: short stacking energy: -107.586 Base-Backbone interact. energy: -0.368 local terms energy: -100.492349 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -542.202189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.202189 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.001 local terms energy: -149.471760 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -532.407133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.407133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.407133 (E_RNA) where: Base-Base interactions energy: -385.661 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.002 local terms energy: -146.744421 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -525.866314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.866314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.866314 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -149.240 Base-Backbone interact. energy: 0.774 local terms energy: -146.896408 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -46.216 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -510.023484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.023484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.023484 (E_RNA) where: Base-Base interactions energy: -368.945 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.001 local terms energy: -141.077510 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -514.034503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.034503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.034503 (E_RNA) where: Base-Base interactions energy: -372.707 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.018 local terms energy: -141.309856 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -499.356543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.356543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.356543 (E_RNA) where: Base-Base interactions energy: -365.592 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.156 local terms energy: -133.607854 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -490.039710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.039710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.039710 (E_RNA) where: Base-Base interactions energy: -353.379 where: short stacking energy: -138.657 Base-Backbone interact. energy: -0.002 local terms energy: -136.658380 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -42.069 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: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -485.405388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.405388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.405388 (E_RNA) where: Base-Base interactions energy: -344.121 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.240 local terms energy: -141.043973 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -425.544613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.544613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.544613 (E_RNA) where: Base-Base interactions energy: -304.126 where: short stacking energy: -119.222 Base-Backbone interact. energy: -0.579 local terms energy: -120.838740 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -471.918828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.918828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.918828 (E_RNA) where: Base-Base interactions energy: -354.941 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.012 local terms energy: -120.474793 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -536.720805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.720805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.720805 (E_RNA) where: Base-Base interactions energy: -389.176 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.008 local terms energy: -147.536820 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -537.435123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.435123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.435123 (E_RNA) where: Base-Base interactions energy: -386.845 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.003 local terms energy: -150.587528 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -525.954109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.954109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.954109 (E_RNA) where: Base-Base interactions energy: -380.795 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.124 local terms energy: -145.035512 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -41.905 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -519.724422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.724422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.724422 (E_RNA) where: Base-Base interactions energy: -387.045 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.314 local terms energy: -132.364701 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -514.662441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.662441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.662441 (E_RNA) where: Base-Base interactions energy: -370.535 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.630 local terms energy: -143.497433 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -496.683150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.683150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.683150 (E_RNA) where: Base-Base interactions energy: -370.894 where: short stacking energy: -139.549 Base-Backbone interact. energy: -0.004 local terms energy: -125.785588 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -489.660639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.660639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.660639 (E_RNA) where: Base-Base interactions energy: -344.745 where: short stacking energy: -135.461 Base-Backbone interact. energy: -0.145 local terms energy: -144.769989 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -496.685046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.685046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.685046 (E_RNA) where: Base-Base interactions energy: -371.303 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.001 local terms energy: -125.381104 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -426.988522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.988522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.988522 (E_RNA) where: Base-Base interactions energy: -309.065 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.226 local terms energy: -117.697326 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -473.634189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.634189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.634189 (E_RNA) where: Base-Base interactions energy: -351.434 where: short stacking energy: -131.704 Base-Backbone interact. energy: -0.016 local terms energy: -122.184510 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -537.992140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.992140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.992140 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.000 local terms energy: -142.959120 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -534.906169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.906169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.906169 (E_RNA) where: Base-Base interactions energy: -385.041 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.279 local terms energy: -149.586204 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -530.892392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.892392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.892392 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.000 local terms energy: -147.611853 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -528.082730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.082730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.082730 (E_RNA) where: Base-Base interactions energy: -382.523 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.001 local terms energy: -145.559219 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -509.401838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.401838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.401838 (E_RNA) where: Base-Base interactions energy: -373.115 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.157 local terms energy: -136.129773 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -41.646 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: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -502.094206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.094206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.094206 (E_RNA) where: Base-Base interactions energy: -367.214 where: short stacking energy: -137.179 Base-Backbone interact. energy: -0.001 local terms energy: -134.878865 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -41.526 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: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -477.186880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.186880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.186880 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -129.247 Base-Backbone interact. energy: -0.290 local terms energy: -125.432867 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -482.112746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.112746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.112746 (E_RNA) where: Base-Base interactions energy: -340.256 where: short stacking energy: -132.575 Base-Backbone interact. energy: 0.171 local terms energy: -142.028276 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -467.777536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.777536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.777536 (E_RNA) where: Base-Base interactions energy: -337.652 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.030 local terms energy: -130.095541 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -38.627 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: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -456.915478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.915478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.915478 (E_RNA) where: Base-Base interactions energy: -329.991 where: short stacking energy: -125.510 Base-Backbone interact. energy: -0.229 local terms energy: -126.695474 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -40.766 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: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -531.661968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.661968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.661968 (E_RNA) where: Base-Base interactions energy: -380.483 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.280 local terms energy: -151.869430 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -526.741074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.741074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.741074 (E_RNA) where: Base-Base interactions energy: -383.443 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.001 local terms energy: -143.297191 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -524.394389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.394389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.394389 (E_RNA) where: Base-Base interactions energy: -387.643 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.002 local terms energy: -136.749610 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -525.444292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.444292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.444292 (E_RNA) where: Base-Base interactions energy: -380.005 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.010 local terms energy: -145.429267 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -510.454493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.454493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.454493 (E_RNA) where: Base-Base interactions energy: -366.953 where: short stacking energy: -140.205 Base-Backbone interact. energy: -0.296 local terms energy: -143.204750 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -502.613941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.613941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.613941 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.004 local terms energy: -127.706908 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -502.172121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.172121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.172121 (E_RNA) where: Base-Base interactions energy: -368.430 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.001 local terms energy: -133.741497 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -41.037 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: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -465.396912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.396912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.396912 (E_RNA) where: Base-Base interactions energy: -342.698 where: short stacking energy: -120.778 Base-Backbone interact. energy: -0.002 local terms energy: -123.216053 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -478.124461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.124461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.124461 (E_RNA) where: Base-Base interactions energy: -356.275 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.000 local terms energy: -121.849233 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -439.244643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.244643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.244643 (E_RNA) where: Base-Base interactions energy: -316.322 where: short stacking energy: -123.246 Base-Backbone interact. energy: -0.012 local terms energy: -123.432214 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -542.703939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.703939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.703939 (E_RNA) where: Base-Base interactions energy: -389.189 where: short stacking energy: -147.846 Base-Backbone interact. energy: -0.001 local terms energy: -153.513653 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -530.890789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.890789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.890789 (E_RNA) where: Base-Base interactions energy: -387.271 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.010 local terms energy: -143.714148 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -532.124151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.124151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.124151 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -145.406 Base-Backbone interact. energy: -0.001 local terms energy: -147.988949 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -518.007395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.007395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.007395 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.042 local terms energy: -135.956094 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -522.039910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.039910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.039910 (E_RNA) where: Base-Base interactions energy: -384.563 where: short stacking energy: -146.656 Base-Backbone interact. energy: -0.002 local terms energy: -137.475099 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -487.461400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.461400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.461400 (E_RNA) where: Base-Base interactions energy: -356.716 where: short stacking energy: -127.978 Base-Backbone interact. energy: -0.280 local terms energy: -130.705890 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -494.142446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.142446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.142446 (E_RNA) where: Base-Base interactions energy: -366.500 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.005 local terms energy: -127.636650 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -489.168015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.168015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.168015 (E_RNA) where: Base-Base interactions energy: -349.158 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.580 local terms energy: -139.429247 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -40.157 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: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -466.544208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.544208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.544208 (E_RNA) where: Base-Base interactions energy: -344.169 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.025 local terms energy: -122.350190 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -474.154855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.154855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.154855 (E_RNA) where: Base-Base interactions energy: -359.537 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.191 local terms energy: -114.426155 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -534.545898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.545898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.545898 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.003 local terms energy: -139.902336 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -44.399 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: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -523.078155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.078155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.078155 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.000 local terms energy: -145.534851 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -522.221458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.221458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.221458 (E_RNA) where: Base-Base interactions energy: -384.865 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.001 local terms energy: -138.428359 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -515.981943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.981943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.981943 (E_RNA) where: Base-Base interactions energy: -380.094 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.005 local terms energy: -135.883453 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -497.014849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.014849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.014849 (E_RNA) where: Base-Base interactions energy: -364.926 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.004 local terms energy: -132.084600 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -482.327391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.327391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.327391 (E_RNA) where: Base-Base interactions energy: -354.322 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.004 local terms energy: -128.001101 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -505.825420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.825420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.825420 (E_RNA) where: Base-Base interactions energy: -371.290 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.007 local terms energy: -134.528190 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -491.587841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.587841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.587841 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -139.480 Base-Backbone interact. energy: -0.300 local terms energy: -130.754727 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -486.647345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.647345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.647345 (E_RNA) where: Base-Base interactions energy: -352.504 where: short stacking energy: -132.438 Base-Backbone interact. energy: -0.241 local terms energy: -133.901814 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -462.265806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.265806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.265806 (E_RNA) where: Base-Base interactions energy: -343.614 where: short stacking energy: -126.762 Base-Backbone interact. energy: 0.250 local terms energy: -118.901572 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -39.931 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: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -536.981946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.981946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.981946 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.002 local terms energy: -145.077723 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -47.369 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: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -531.778637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.778637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.778637 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.001 local terms energy: -135.118520 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -515.038136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.038136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.038136 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -149.498 Base-Backbone interact. energy: -0.001 local terms energy: -134.076872 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -515.630680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.630680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.630680 (E_RNA) where: Base-Base interactions energy: -386.400 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.001 local terms energy: -129.234678 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -525.752157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.752157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.752157 (E_RNA) where: Base-Base interactions energy: -382.883 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.049 local terms energy: -142.820405 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -512.038879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.038879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.038879 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -149.160 Base-Backbone interact. energy: 0.132 local terms energy: -134.238700 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -495.190878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.190878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.190878 (E_RNA) where: Base-Base interactions energy: -373.679 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.005 local terms energy: -121.506520 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -41.931 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: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -481.062841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.062841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.062841 (E_RNA) where: Base-Base interactions energy: -359.582 where: short stacking energy: -133.398 Base-Backbone interact. energy: -0.001 local terms energy: -123.085315 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -471.746723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.746723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.746723 (E_RNA) where: Base-Base interactions energy: -355.012 where: short stacking energy: -130.627 Base-Backbone interact. energy: 1.846 local terms energy: -118.580095 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -451.518838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.518838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.518838 (E_RNA) where: Base-Base interactions energy: -344.971 where: short stacking energy: -131.925 Base-Backbone interact. energy: -0.184 local terms energy: -106.364285 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -42.086 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: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -540.855912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.855912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.855912 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.123 local terms energy: -158.849127 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -46.194 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: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -532.672432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.672432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.672432 (E_RNA) where: Base-Base interactions energy: -390.789 where: short stacking energy: -149.372 Base-Backbone interact. energy: -0.001 local terms energy: -141.882419 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -527.036536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.036536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.036536 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.001 local terms energy: -139.774045 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -537.543930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.543930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.543930 (E_RNA) where: Base-Base interactions energy: -392.400 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.003 local terms energy: -145.141818 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -507.748766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.748766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.748766 (E_RNA) where: Base-Base interactions energy: -376.918 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.001 local terms energy: -130.934549 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -497.564334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.564334 (E_RNA) where: Base-Base interactions energy: -369.516 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.001 local terms energy: -128.444692 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -488.203987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.203987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.203987 (E_RNA) where: Base-Base interactions energy: -354.030 where: short stacking energy: -138.442 Base-Backbone interact. energy: -0.001 local terms energy: -134.172966 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -492.800378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.800378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.800378 (E_RNA) where: Base-Base interactions energy: -351.073 where: short stacking energy: -129.448 Base-Backbone interact. energy: -0.003 local terms energy: -141.724598 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -477.890264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.890264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.890264 (E_RNA) where: Base-Base interactions energy: -350.804 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.008 local terms energy: -128.153815 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -19.530 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: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -443.610932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.610932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.610932 (E_RNA) where: Base-Base interactions energy: -328.682 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.035 local terms energy: -114.893921 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -16.345 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: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -535.610474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.610474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.610474 (E_RNA) where: Base-Base interactions energy: -391.050 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.215 local terms energy: -144.346028 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -530.835729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.835729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.835729 (E_RNA) where: Base-Base interactions energy: -387.989 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.002 local terms energy: -143.074457 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -534.565554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.565554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.565554 (E_RNA) where: Base-Base interactions energy: -379.563 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.001 local terms energy: -155.001851 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -43.087 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: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -529.330054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.330054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.330054 (E_RNA) where: Base-Base interactions energy: -390.956 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.041 local terms energy: -138.333160 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -21.281 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: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -508.977598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.977598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.977598 (E_RNA) where: Base-Base interactions energy: -377.339 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.000 local terms energy: -131.638355 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -484.333132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.333132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.333132 (E_RNA) where: Base-Base interactions energy: -358.282 where: short stacking energy: -128.564 Base-Backbone interact. energy: -0.028 local terms energy: -126.023679 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -497.201503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.201503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.201503 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.280 local terms energy: -130.837342 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -484.413414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.413414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.413414 (E_RNA) where: Base-Base interactions energy: -361.776 where: short stacking energy: -133.653 Base-Backbone interact. energy: -0.001 local terms energy: -122.636643 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -43.723 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: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -481.571978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.571978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.571978 (E_RNA) where: Base-Base interactions energy: -348.192 where: short stacking energy: -136.891 Base-Backbone interact. energy: -0.004 local terms energy: -133.375797 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -464.504249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.504249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.504249 (E_RNA) where: Base-Base interactions energy: -348.456 where: short stacking energy: -139.685 Base-Backbone interact. energy: -0.018 local terms energy: -118.019081 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -535.273674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.273674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.273674 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.003 local terms energy: -145.155072 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -540.671338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.671338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.671338 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.002 local terms energy: -151.150280 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -46.794 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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -516.968832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.968832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.968832 (E_RNA) where: Base-Base interactions energy: -380.339 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.002 local terms energy: -136.741687 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -534.608579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.608579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.608579 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.005 local terms energy: -146.979623 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -519.754785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.754785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.754785 (E_RNA) where: Base-Base interactions energy: -380.815 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.001 local terms energy: -138.938599 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -498.040320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.040320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.040320 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.160 local terms energy: -125.714513 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -496.556945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.556945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.556945 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.002 local terms energy: -141.273020 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -493.720542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.720542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.720542 (E_RNA) where: Base-Base interactions energy: -355.507 where: short stacking energy: -141.185 Base-Backbone interact. energy: -0.007 local terms energy: -138.207107 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -473.017618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.017618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.017618 (E_RNA) where: Base-Base interactions energy: -341.012 where: short stacking energy: -127.824 Base-Backbone interact. energy: -0.340 local terms energy: -131.870612 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -473.797957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.797957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.797957 (E_RNA) where: Base-Base interactions energy: -351.177 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.003 local terms energy: -122.617580 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -543.983517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.983517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.983517 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.000 local terms energy: -146.436972 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -532.894546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.894546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.894546 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.292 local terms energy: -143.341195 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -531.494855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.494855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.494855 (E_RNA) where: Base-Base interactions energy: -388.982 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.000 local terms energy: -143.534127 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -514.035466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.035466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.035466 (E_RNA) where: Base-Base interactions energy: -374.734 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.124 local terms energy: -139.176689 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -43.966 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: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -504.920083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.920083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.920083 (E_RNA) where: Base-Base interactions energy: -365.239 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.303 local terms energy: -139.377846 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -514.285549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.285549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.285549 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -146.450 Base-Backbone interact. energy: 0.356 local terms energy: -140.375997 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -494.963440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.963440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.963440 (E_RNA) where: Base-Base interactions energy: -358.304 where: short stacking energy: -132.327 Base-Backbone interact. energy: -0.001 local terms energy: -136.658375 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -42.681 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: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -483.989094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.989094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.989094 (E_RNA) where: Base-Base interactions energy: -358.599 where: short stacking energy: -135.498 Base-Backbone interact. energy: -0.001 local terms energy: -125.388406 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -470.012275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.012275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.012275 (E_RNA) where: Base-Base interactions energy: -355.840 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.003 local terms energy: -117.674060 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -431.605694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.605694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.605694 (E_RNA) where: Base-Base interactions energy: -310.468 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.108 local terms energy: -121.029996 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -545.444897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.444897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.444897 (E_RNA) where: Base-Base interactions energy: -391.299 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.000 local terms energy: -154.145219 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -536.355966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.355966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.355966 (E_RNA) where: Base-Base interactions energy: -386.133 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.000 local terms energy: -150.320986 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -522.390437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.390437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.390437 (E_RNA) where: Base-Base interactions energy: -384.697 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.000 local terms energy: -137.693003 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -43.173 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: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -532.036646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.036646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.036646 (E_RNA) where: Base-Base interactions energy: -391.459 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.254 local terms energy: -140.323442 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -509.484385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.484385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.484385 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.006 local terms energy: -129.361236 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -499.717376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.717376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.717376 (E_RNA) where: Base-Base interactions energy: -364.505 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.000 local terms energy: -135.212234 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -499.416126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.416126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.416126 (E_RNA) where: Base-Base interactions energy: -363.370 where: short stacking energy: -135.276 Base-Backbone interact. energy: -0.013 local terms energy: -136.033723 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -452.990439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.990439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.990439 (E_RNA) where: Base-Base interactions energy: -343.594 where: short stacking energy: -132.952 Base-Backbone interact. energy: -0.022 local terms energy: -109.374486 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -489.530196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.530196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.530196 (E_RNA) where: Base-Base interactions energy: -369.304 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.281 local terms energy: -119.944519 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -456.057083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.057083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.057083 (E_RNA) where: Base-Base interactions energy: -331.988 where: short stacking energy: -126.862 Base-Backbone interact. energy: -0.414 local terms energy: -123.654962 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -40.923 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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -542.505777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.505777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.505777 (E_RNA) where: Base-Base interactions energy: -394.998 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.164 local terms energy: -147.343620 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -532.938009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.938009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.938009 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.000 local terms energy: -138.381217 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -520.645818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.645818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.645818 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -149.773 Base-Backbone interact. energy: -0.009 local terms energy: -137.946633 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -516.712189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.712189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.712189 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -148.029 Base-Backbone interact. energy: -0.001 local terms energy: -144.153362 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -505.623083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.623083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.623083 (E_RNA) where: Base-Base interactions energy: -361.684 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.019 local terms energy: -143.920423 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -42.786 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: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -509.368658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.368658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.368658 (E_RNA) where: Base-Base interactions energy: -369.279 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.008 local terms energy: -142.324300 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -476.189143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.189143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.189143 (E_RNA) where: Base-Base interactions energy: -350.801 where: short stacking energy: -131.307 Base-Backbone interact. energy: -0.064 local terms energy: -125.324154 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -16.608 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: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -451.654600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.654600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.654600 (E_RNA) where: Base-Base interactions energy: -344.824 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.009 local terms energy: -106.821955 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -511.787428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.787428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.787428 (E_RNA) where: Base-Base interactions energy: -380.090 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.001 local terms energy: -131.696224 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -474.573937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.573937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.573937 (E_RNA) where: Base-Base interactions energy: -348.559 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.002 local terms energy: -127.786343 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -539.072898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.072898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.072898 (E_RNA) where: Base-Base interactions energy: -384.984 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.001 local terms energy: -154.088584 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -46.631 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: 469 Temperature: 0.950000 Total energy: -535.705984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.705984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.705984 (E_RNA) where: Base-Base interactions energy: -389.021 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.001 local terms energy: -146.684145 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -524.720905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.720905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.720905 (E_RNA) where: Base-Base interactions energy: -386.644 where: short stacking energy: -144.314 Base-Backbone interact. energy: -0.001 local terms energy: -138.075961 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -44.678 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -519.559437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.559437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.559437 (E_RNA) where: Base-Base interactions energy: -375.759 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.006 local terms energy: -143.794761 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -515.356006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.356006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.356006 (E_RNA) where: Base-Base interactions energy: -373.884 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.001 local terms energy: -141.471050 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -509.464386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.464386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464386 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.128 local terms energy: -125.718314 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -463.533312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.533312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.533312 (E_RNA) where: Base-Base interactions energy: -335.570 where: short stacking energy: -127.010 Base-Backbone interact. energy: -0.001 local terms energy: -127.962431 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -487.500751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.500751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.500751 (E_RNA) where: Base-Base interactions energy: -362.766 where: short stacking energy: -137.661 Base-Backbone interact. energy: -0.458 local terms energy: -124.276922 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -446.691307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.691307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.691307 (E_RNA) where: Base-Base interactions energy: -324.633 where: short stacking energy: -121.908 Base-Backbone interact. energy: -0.175 local terms energy: -121.883267 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -461.913042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.913042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.913042 (E_RNA) where: Base-Base interactions energy: -344.529 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.001 local terms energy: -120.835703 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -539.273753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.273753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.273753 (E_RNA) where: Base-Base interactions energy: -387.815 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.005 local terms energy: -151.758877 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -527.284806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.284806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.284806 (E_RNA) where: Base-Base interactions energy: -383.048 where: short stacking energy: -143.992 Base-Backbone interact. energy: -0.002 local terms energy: -144.234467 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -43.139 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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -531.452898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.452898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.452898 (E_RNA) where: Base-Base interactions energy: -383.152 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.489 local terms energy: -147.812471 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -519.371395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.371395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.371395 (E_RNA) where: Base-Base interactions energy: -380.455 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.279 local terms energy: -138.637381 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -41.420 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: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -505.925249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.925249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.925249 (E_RNA) where: Base-Base interactions energy: -367.360 where: short stacking energy: -140.269 Base-Backbone interact. energy: -0.243 local terms energy: -138.909409 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -495.684695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.684695 (E_RNA) where: Base-Base interactions energy: -368.573 where: short stacking energy: -142.568 Base-Backbone interact. energy: -0.009 local terms energy: -127.103349 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -43.389 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: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -497.875246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.875246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.875246 (E_RNA) where: Base-Base interactions energy: -367.628 where: short stacking energy: -141.101 Base-Backbone interact. energy: -0.003 local terms energy: -130.243944 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -43.718 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: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -474.099112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.099112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.099112 (E_RNA) where: Base-Base interactions energy: -334.259 where: short stacking energy: -133.931 Base-Backbone interact. energy: -0.002 local terms energy: -139.837928 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -475.532404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.532404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.532404 (E_RNA) where: Base-Base interactions energy: -345.498 where: short stacking energy: -127.356 Base-Backbone interact. energy: -0.009 local terms energy: -131.190371 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -392.903513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.903513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.903513 (E_RNA) where: Base-Base interactions energy: -290.678 where: short stacking energy: -109.372 Base-Backbone interact. energy: 6.640 local terms energy: -108.865695 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -539.423136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.423136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.423136 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.246 local terms energy: -142.756868 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -534.932661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.932661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.932661 (E_RNA) where: Base-Base interactions energy: -388.986 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.001 local terms energy: -145.945166 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -529.103814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.103814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.103814 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.017 local terms energy: -141.954099 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -520.195832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.195832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.195832 (E_RNA) where: Base-Base interactions energy: -383.354 where: short stacking energy: -151.268 Base-Backbone interact. energy: -0.004 local terms energy: -137.158175 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -505.133729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.133729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.133729 (E_RNA) where: Base-Base interactions energy: -374.442 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.001 local terms energy: -134.103781 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -506.175368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.175368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.175368 (E_RNA) where: Base-Base interactions energy: -362.016 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.001 local terms energy: -144.159308 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -499.483392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.483392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.483392 (E_RNA) where: Base-Base interactions energy: -362.730 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.003 local terms energy: -138.747264 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -489.511327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.511327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.511327 (E_RNA) where: Base-Base interactions energy: -353.409 where: short stacking energy: -133.539 Base-Backbone interact. energy: -0.239 local terms energy: -135.863726 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -439.843222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.843222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.843222 (E_RNA) where: Base-Base interactions energy: -318.842 where: short stacking energy: -125.649 Base-Backbone interact. energy: 0.094 local terms energy: -121.094980 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -390.477781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.477781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.477781 (E_RNA) where: Base-Base interactions energy: -274.168 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.238 local terms energy: -116.767191 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -540.067474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.067474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.067474 (E_RNA) where: Base-Base interactions energy: -389.845 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.001 local terms energy: -150.222230 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -536.700540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.700540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.700540 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.124 local terms energy: -150.574346 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -520.606586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.606586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.606586 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -149.575 Base-Backbone interact. energy: -0.001 local terms energy: -132.449322 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -517.489592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.489592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.489592 (E_RNA) where: Base-Base interactions energy: -377.772 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.007 local terms energy: -139.710966 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -43.991 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: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -517.820193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.820193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.820193 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.001 local terms energy: -139.296551 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -506.331422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.331422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.331422 (E_RNA) where: Base-Base interactions energy: -367.315 where: short stacking energy: -140.985 Base-Backbone interact. energy: -0.280 local terms energy: -141.410577 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -498.089257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.089257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.089257 (E_RNA) where: Base-Base interactions energy: -364.837 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.002 local terms energy: -133.250387 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -43.797 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: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -497.505587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.505587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.505587 (E_RNA) where: Base-Base interactions energy: -366.662 where: short stacking energy: -140.047 Base-Backbone interact. energy: -0.000 local terms energy: -130.843545 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -401.762451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.762451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.762451 (E_RNA) where: Base-Base interactions energy: -286.060 where: short stacking energy: -105.092 Base-Backbone interact. energy: -0.142 local terms energy: -115.886263 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -457.343422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.343422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.343422 (E_RNA) where: Base-Base interactions energy: -331.842 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.002 local terms energy: -126.373067 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -540.131171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.131171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.131171 (E_RNA) where: Base-Base interactions energy: -389.514 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.002 local terms energy: -150.615071 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -531.049107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.049107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.049107 (E_RNA) where: Base-Base interactions energy: -391.456 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.053 local terms energy: -139.540077 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -538.535919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.535919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.535919 (E_RNA) where: Base-Base interactions energy: -389.059 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.001 local terms energy: -150.101424 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -527.111428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.111428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.111428 (E_RNA) where: Base-Base interactions energy: -377.908 where: short stacking energy: -142.490 Base-Backbone interact. energy: -0.576 local terms energy: -148.627837 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -500.866132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.866132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.866132 (E_RNA) where: Base-Base interactions energy: -363.492 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.123 local terms energy: -137.250694 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -505.835708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.835708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.835708 (E_RNA) where: Base-Base interactions energy: -376.106 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.574 local terms energy: -129.487207 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -499.193348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.193348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.193348 (E_RNA) where: Base-Base interactions energy: -375.860 where: short stacking energy: -137.743 Base-Backbone interact. energy: -0.167 local terms energy: -125.419350 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -491.186765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.186765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.186765 (E_RNA) where: Base-Base interactions energy: -354.141 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.001 local terms energy: -137.044053 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -430.639923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.639923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.639923 (E_RNA) where: Base-Base interactions energy: -314.779 where: short stacking energy: -117.785 Base-Backbone interact. energy: -0.017 local terms energy: -116.756924 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -453.043020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.043020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.043020 (E_RNA) where: Base-Base interactions energy: -335.801 where: short stacking energy: -126.561 Base-Backbone interact. energy: -0.012 local terms energy: -117.317015 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -541.457688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.457688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.457688 (E_RNA) where: Base-Base interactions energy: -383.890 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.000 local terms energy: -157.566939 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -538.032508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.032508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.032508 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.001 local terms energy: -145.453525 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -534.170105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.170105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.170105 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.000 local terms energy: -142.821490 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -520.843669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.843669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.843669 (E_RNA) where: Base-Base interactions energy: -375.157 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.122 local terms energy: -145.633102 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -505.586075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.586075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586075 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.280 local terms energy: -128.827599 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -483.754777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.754777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.754777 (E_RNA) where: Base-Base interactions energy: -361.272 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.004 local terms energy: -122.478814 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -39.222 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -500.919532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.919532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.919532 (E_RNA) where: Base-Base interactions energy: -366.860 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.004 local terms energy: -134.055593 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -491.945250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.945250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.945250 (E_RNA) where: Base-Base interactions energy: -361.693 where: short stacking energy: -144.417 Base-Backbone interact. energy: -0.012 local terms energy: -130.239862 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -452.937701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.937701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.937701 (E_RNA) where: Base-Base interactions energy: -326.737 where: short stacking energy: -123.078 Base-Backbone interact. energy: -0.005 local terms energy: -128.207243 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -428.208165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.208165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.208165 (E_RNA) where: Base-Base interactions energy: -314.989 where: short stacking energy: -118.410 Base-Backbone interact. energy: -0.041 local terms energy: -113.177463 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -539.625381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.625381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.625381 (E_RNA) where: Base-Base interactions energy: -393.284 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.240 local terms energy: -146.101383 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -537.564266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.564266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.564266 (E_RNA) where: Base-Base interactions energy: -384.047 where: short stacking energy: -149.149 Base-Backbone interact. energy: -0.000 local terms energy: -153.516989 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -525.887785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.887785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.887785 (E_RNA) where: Base-Base interactions energy: -382.078 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.005 local terms energy: -143.804597 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -508.625625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.625625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.625625 (E_RNA) where: Base-Base interactions energy: -373.628 where: short stacking energy: -146.199 Base-Backbone interact. energy: -0.005 local terms energy: -134.992692 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -504.710743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.710743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.710743 (E_RNA) where: Base-Base interactions energy: -376.316 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.004 local terms energy: -129.887284 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -19.877 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: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -502.170673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.170673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.170673 (E_RNA) where: Base-Base interactions energy: -364.686 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.014 local terms energy: -137.470778 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -44.742 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: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -464.064744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.064744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.064744 (E_RNA) where: Base-Base interactions energy: -340.656 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.239 local terms energy: -123.168882 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -483.275755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.275755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.275755 (E_RNA) where: Base-Base interactions energy: -355.957 where: short stacking energy: -137.139 Base-Backbone interact. energy: -0.002 local terms energy: -128.310263 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -482.321146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.321146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.321146 (E_RNA) where: Base-Base interactions energy: -353.626 where: short stacking energy: -136.190 Base-Backbone interact. energy: -0.004 local terms energy: -128.691223 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -394.141459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.141459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.141459 (E_RNA) where: Base-Base interactions energy: -278.793 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.007 local terms energy: -115.341943 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -541.159141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.159141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.159141 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.000 local terms energy: -145.025425 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -526.938799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.938799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.938799 (E_RNA) where: Base-Base interactions energy: -385.399 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.010 local terms energy: -141.529751 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -518.695609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.695609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.695609 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.007 local terms energy: -129.777438 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -523.488549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.488549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.488549 (E_RNA) where: Base-Base interactions energy: -386.689 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.002 local terms energy: -136.797578 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -517.885878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.885878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885878 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.001 local terms energy: -140.490571 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -511.279952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.279952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279952 (E_RNA) where: Base-Base interactions energy: -376.687 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.041 local terms energy: -136.156447 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -478.669778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.669778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.669778 (E_RNA) where: Base-Base interactions energy: -362.010 where: short stacking energy: -137.853 Base-Backbone interact. energy: -0.005 local terms energy: -116.777870 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -468.778374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.778374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.778374 (E_RNA) where: Base-Base interactions energy: -344.965 where: short stacking energy: -128.840 Base-Backbone interact. energy: -0.637 local terms energy: -123.176282 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -486.216998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.216998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.216998 (E_RNA) where: Base-Base interactions energy: -353.435 where: short stacking energy: -135.944 Base-Backbone interact. energy: -0.006 local terms energy: -132.887747 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -359.310020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.310020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.310020 (E_RNA) where: Base-Base interactions energy: -254.881 where: short stacking energy: -102.427 Base-Backbone interact. energy: -0.451 local terms energy: -103.978393 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -540.743293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.743293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.743293 (E_RNA) where: Base-Base interactions energy: -392.375 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.041 local terms energy: -148.326605 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -531.543821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.543821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.543821 (E_RNA) where: Base-Base interactions energy: -381.681 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.208 local terms energy: -149.654778 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -521.104668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.104668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.104668 (E_RNA) where: Base-Base interactions energy: -378.134 where: short stacking energy: -142.912 Base-Backbone interact. energy: -0.020 local terms energy: -142.950901 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -518.640209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.640209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.640209 (E_RNA) where: Base-Base interactions energy: -378.225 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.157 local terms energy: -140.258563 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -45.050 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: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -521.343039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.343039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.343039 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -150.541 Base-Backbone interact. energy: -0.580 local terms energy: -144.089381 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -501.458328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.458328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.458328 (E_RNA) where: Base-Base interactions energy: -370.542 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.000 local terms energy: -131.817803 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -500.762070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.762070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.762070 (E_RNA) where: Base-Base interactions energy: -368.350 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.285 local terms energy: -134.849667 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -472.881117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.881117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.881117 (E_RNA) where: Base-Base interactions energy: -343.469 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.002 local terms energy: -131.569991 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -460.000540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.000540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.000540 (E_RNA) where: Base-Base interactions energy: -334.660 where: short stacking energy: -124.972 Base-Backbone interact. energy: -0.028 local terms energy: -125.313129 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -374.406906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.406906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.406906 (E_RNA) where: Base-Base interactions energy: -285.733 where: short stacking energy: -104.446 Base-Backbone interact. energy: -0.928 local terms energy: -87.784024 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -542.158369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.158369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.158369 (E_RNA) where: Base-Base interactions energy: -386.356 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.002 local terms energy: -155.800400 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -528.266487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.266487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.266487 (E_RNA) where: Base-Base interactions energy: -380.879 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.004 local terms energy: -147.383468 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -43.333 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: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -529.658984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.658984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.658984 (E_RNA) where: Base-Base interactions energy: -383.667 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.006 local terms energy: -145.986163 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -509.369457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.369457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.369457 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.002 local terms energy: -120.631284 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -508.716265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.716265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.716265 (E_RNA) where: Base-Base interactions energy: -372.874 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.049 local terms energy: -135.792465 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -43.786 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: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -506.604974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.604974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.604974 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -145.511 Base-Backbone interact. energy: 1.568 local terms energy: -132.493062 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -482.586065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.586065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.586065 (E_RNA) where: Base-Base interactions energy: -341.347 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.585 local terms energy: -140.653935 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -490.568724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.568724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.568724 (E_RNA) where: Base-Base interactions energy: -352.012 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.802 local terms energy: -138.811943 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -437.712203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.712203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.712203 (E_RNA) where: Base-Base interactions energy: -326.376 where: short stacking energy: -121.142 Base-Backbone interact. energy: -0.022 local terms energy: -111.313884 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -368.101050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.101050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.101050 (E_RNA) where: Base-Base interactions energy: -271.638 where: short stacking energy: -102.399 Base-Backbone interact. energy: 0.931 local terms energy: -105.240572 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -543.731420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.731420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.731420 (E_RNA) where: Base-Base interactions energy: -393.805 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.001 local terms energy: -149.925394 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -521.350777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.350777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.350777 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.010 local terms energy: -137.922157 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -533.153637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.153637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.153637 (E_RNA) where: Base-Base interactions energy: -390.785 where: short stacking energy: -150.256 Base-Backbone interact. energy: -0.447 local terms energy: -141.921358 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -515.179720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.179720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.179720 (E_RNA) where: Base-Base interactions energy: -379.069 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.125 local terms energy: -135.985871 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -516.811196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.811196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.811196 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.001 local terms energy: -141.024707 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -495.930402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.930402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.930402 (E_RNA) where: Base-Base interactions energy: -367.988 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.626 local terms energy: -132.773617 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -489.094757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.094757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.094757 (E_RNA) where: Base-Base interactions energy: -353.359 where: short stacking energy: -131.923 Base-Backbone interact. energy: -0.007 local terms energy: -136.919395 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -479.555302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.555302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.555302 (E_RNA) where: Base-Base interactions energy: -355.326 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.001 local terms energy: -124.392351 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -459.789072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.789072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.789072 (E_RNA) where: Base-Base interactions energy: -334.797 where: short stacking energy: -125.581 Base-Backbone interact. energy: -0.670 local terms energy: -124.321300 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -331.396217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.396217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.396217 (E_RNA) where: Base-Base interactions energy: -238.213 where: short stacking energy: -84.465 Base-Backbone interact. energy: -1.295 local terms energy: -91.888122 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -541.644717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.644717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.644717 (E_RNA) where: Base-Base interactions energy: -392.592 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.165 local terms energy: -149.301589 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -525.046289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.046289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.046289 (E_RNA) where: Base-Base interactions energy: -386.222 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.049 local terms energy: -138.775079 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -41.966 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: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -530.978930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.978930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.978930 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.001 local terms energy: -142.343072 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -526.730411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.730411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.730411 (E_RNA) where: Base-Base interactions energy: -384.582 where: short stacking energy: -147.631 Base-Backbone interact. energy: -0.124 local terms energy: -142.024041 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -42.887 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: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -503.641272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.641272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.641272 (E_RNA) where: Base-Base interactions energy: -380.412 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.015 local terms energy: -124.994952 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -505.361828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.361828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.361828 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -142.884 Base-Backbone interact. energy: -0.816 local terms energy: -135.338719 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -487.416478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.416478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.416478 (E_RNA) where: Base-Base interactions energy: -361.974 where: short stacking energy: -137.938 Base-Backbone interact. energy: -0.003 local terms energy: -125.439165 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -504.819282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.819282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.819282 (E_RNA) where: Base-Base interactions energy: -368.182 where: short stacking energy: -136.334 Base-Backbone interact. energy: -0.018 local terms energy: -136.620164 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -497.715576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.715576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.715576 (E_RNA) where: Base-Base interactions energy: -358.803 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.002 local terms energy: -138.913471 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -351.347183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.347183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.347183 (E_RNA) where: Base-Base interactions energy: -251.081 where: short stacking energy: -102.728 Base-Backbone interact. energy: 0.155 local terms energy: -101.527033 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -547.796103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.796103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.796103 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.001 local terms energy: -151.680971 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -523.124326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.124326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.124326 (E_RNA) where: Base-Base interactions energy: -381.110 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.022 local terms energy: -141.992671 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -526.719706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.719706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.719706 (E_RNA) where: Base-Base interactions energy: -377.768 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.005 local terms energy: -148.946865 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -42.852 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: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -508.241132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.241132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.241132 (E_RNA) where: Base-Base interactions energy: -377.138 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.025 local terms energy: -134.300975 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -17.139 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: 3.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -515.113182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.113182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.113182 (E_RNA) where: Base-Base interactions energy: -373.898 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.044 local terms energy: -141.171264 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -506.370438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.370438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.370438 (E_RNA) where: Base-Base interactions energy: -373.307 where: short stacking energy: -142.266 Base-Backbone interact. energy: -0.157 local terms energy: -132.906382 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -43.593 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: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -487.128210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.128210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.128210 (E_RNA) where: Base-Base interactions energy: -358.301 where: short stacking energy: -135.370 Base-Backbone interact. energy: -0.321 local terms energy: -128.505673 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -485.963606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.963606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.963606 (E_RNA) where: Base-Base interactions energy: -359.801 where: short stacking energy: -138.812 Base-Backbone interact. energy: -0.001 local terms energy: -126.161048 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -15.901 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: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -452.728198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.728198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.728198 (E_RNA) where: Base-Base interactions energy: -329.964 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.042 local terms energy: -123.447736 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -334.926400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.926400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.926400 (E_RNA) where: Base-Base interactions energy: -241.550 where: short stacking energy: -96.446 Base-Backbone interact. energy: -0.087 local terms energy: -93.289190 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -541.340269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.340269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.340269 (E_RNA) where: Base-Base interactions energy: -389.461 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.290 local terms energy: -151.638822 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -519.874339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.874339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.874339 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.174 local terms energy: -137.979056 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -515.731532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.731532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.731532 (E_RNA) where: Base-Base interactions energy: -376.358 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.005 local terms energy: -139.544921 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -521.429796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.429796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.429796 (E_RNA) where: Base-Base interactions energy: -375.411 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.001 local terms energy: -146.017896 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -510.185787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.185787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.185787 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.001 local terms energy: -133.663652 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -515.177704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.177704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.177704 (E_RNA) where: Base-Base interactions energy: -379.998 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.000 local terms energy: -135.179645 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -503.714457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.714457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.714457 (E_RNA) where: Base-Base interactions energy: -379.339 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.001 local terms energy: -124.374757 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -44.069 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: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -483.624476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.624476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.624476 (E_RNA) where: Base-Base interactions energy: -342.970 where: short stacking energy: -132.788 Base-Backbone interact. energy: -0.016 local terms energy: -140.826869 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -476.365891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.365891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.365891 (E_RNA) where: Base-Base interactions energy: -347.757 where: short stacking energy: -135.116 Base-Backbone interact. energy: -0.142 local terms energy: -128.466409 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -45.129 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -357.792869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.792869 (E_RNA) where: Base-Base interactions energy: -253.087 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.108 local terms energy: -104.597737 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -543.485870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.485870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.485870 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.002 local terms energy: -153.243887 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -527.269525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.269525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.269525 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.169 local terms energy: -143.204490 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -518.103787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.103787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.103787 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.123 local terms energy: -139.834618 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -525.970873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.970873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.970873 (E_RNA) where: Base-Base interactions energy: -392.250 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.003 local terms energy: -133.718722 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -45.048 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: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -517.308559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.308559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.308559 (E_RNA) where: Base-Base interactions energy: -380.880 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.001 local terms energy: -138.517856 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -501.166118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.166118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.166118 (E_RNA) where: Base-Base interactions energy: -375.459 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.289 local terms energy: -125.418064 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -42.401 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: 483 Temperature: 1.200000 Total energy: -512.010126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.010126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.010126 (E_RNA) where: Base-Base interactions energy: -367.018 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.002 local terms energy: -144.990075 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -484.150217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.150217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.150217 (E_RNA) where: Base-Base interactions energy: -350.204 where: short stacking energy: -130.482 Base-Backbone interact. energy: -0.007 local terms energy: -133.939168 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -488.835146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.835146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.835146 (E_RNA) where: Base-Base interactions energy: -364.907 where: short stacking energy: -136.767 Base-Backbone interact. energy: -0.006 local terms energy: -123.922908 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -387.435667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.435667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.435667 (E_RNA) where: Base-Base interactions energy: -283.720 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.266 local terms energy: -103.488231 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -536.367816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.367816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.367816 (E_RNA) where: Base-Base interactions energy: -385.997 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.009 local terms energy: -150.362684 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -47.117 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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -543.312940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.312940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.312940 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.000 local terms energy: -149.513569 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -44.523 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: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -521.088316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.088316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.088316 (E_RNA) where: Base-Base interactions energy: -384.919 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.006 local terms energy: -136.163827 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -516.122455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.122455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.122455 (E_RNA) where: Base-Base interactions energy: -387.127 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.219 local terms energy: -128.776172 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -42.393 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: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -514.984947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.984947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.984947 (E_RNA) where: Base-Base interactions energy: -378.389 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.000 local terms energy: -139.187419 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -505.041791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.041791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.041791 (E_RNA) where: Base-Base interactions energy: -370.698 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.002 local terms energy: -134.342070 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -497.241694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.241694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.241694 (E_RNA) where: Base-Base interactions energy: -371.012 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.006 local terms energy: -126.918968 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -480.896583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.896583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.896583 (E_RNA) where: Base-Base interactions energy: -347.665 where: short stacking energy: -130.370 Base-Backbone interact. energy: -0.001 local terms energy: -133.230664 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -467.936068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.936068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.936068 (E_RNA) where: Base-Base interactions energy: -350.227 where: short stacking energy: -131.560 Base-Backbone interact. energy: -0.023 local terms energy: -119.541667 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -379.142083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.142083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.142083 (E_RNA) where: Base-Base interactions energy: -261.126 where: short stacking energy: -108.572 Base-Backbone interact. energy: 0.495 local terms energy: -118.511074 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -537.929089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.929089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.929089 (E_RNA) where: Base-Base interactions energy: -390.955 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.009 local terms energy: -147.450916 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -537.970858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.970858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.970858 (E_RNA) where: Base-Base interactions energy: -388.047 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.895 local terms energy: -149.029117 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -529.072334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.072334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.072334 (E_RNA) where: Base-Base interactions energy: -389.448 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.004 local terms energy: -140.609366 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -527.930485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.930485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.930485 (E_RNA) where: Base-Base interactions energy: -394.181 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.043 local terms energy: -134.547963 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -20.718 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: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -517.108001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.108001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.108001 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.003 local terms energy: -135.978353 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -517.985717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.985717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.985717 (E_RNA) where: Base-Base interactions energy: -372.368 where: short stacking energy: -140.535 Base-Backbone interact. energy: -0.289 local terms energy: -145.328502 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -43.769 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: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -521.233689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.233689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.233689 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -145.215 Base-Backbone interact. energy: -0.292 local terms energy: -139.340544 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -479.594430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.594430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.594430 (E_RNA) where: Base-Base interactions energy: -338.482 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.721 local terms energy: -143.026657 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -421.274849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.274849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.274849 (E_RNA) where: Base-Base interactions energy: -298.138 where: short stacking energy: -114.689 Base-Backbone interact. energy: -0.146 local terms energy: -122.990827 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -388.642596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.642596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.642596 (E_RNA) where: Base-Base interactions energy: -275.692 where: short stacking energy: -115.599 Base-Backbone interact. energy: -0.022 local terms energy: -112.966329 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -539.540109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.540109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.540109 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.574 local terms energy: -156.649268 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -536.729542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.729542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.729542 (E_RNA) where: Base-Base interactions energy: -395.713 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.024 local terms energy: -140.991785 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -528.066070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.066070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.066070 (E_RNA) where: Base-Base interactions energy: -388.464 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.292 local terms energy: -139.590303 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -513.367134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.367134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.367134 (E_RNA) where: Base-Base interactions energy: -373.295 where: short stacking energy: -142.975 Base-Backbone interact. energy: -0.005 local terms energy: -141.159470 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -517.692796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.692796 (E_RNA) where: Base-Base interactions energy: -376.276 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.002 local terms energy: -141.415253 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -493.966135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.966135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.966135 (E_RNA) where: Base-Base interactions energy: -362.899 where: short stacking energy: -139.994 Base-Backbone interact. energy: -0.043 local terms energy: -131.833292 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -501.476667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.476667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.476667 (E_RNA) where: Base-Base interactions energy: -372.262 where: short stacking energy: -136.890 Base-Backbone interact. energy: -0.001 local terms energy: -131.392569 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -504.680410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.680410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.680410 (E_RNA) where: Base-Base interactions energy: -366.132 where: short stacking energy: -135.815 Base-Backbone interact. energy: -0.003 local terms energy: -138.546095 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -477.079081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.079081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.079081 (E_RNA) where: Base-Base interactions energy: -354.739 where: short stacking energy: -131.133 Base-Backbone interact. energy: -0.003 local terms energy: -122.337076 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -376.306716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.306716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.306716 (E_RNA) where: Base-Base interactions energy: -260.542 where: short stacking energy: -108.323 Base-Backbone interact. energy: 0.390 local terms energy: -116.154407 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -543.280720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.280720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.280720 (E_RNA) where: Base-Base interactions energy: -396.251 where: short stacking energy: -151.592 Base-Backbone interact. energy: -0.001 local terms energy: -147.341630 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -542.188704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.188704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.188704 (E_RNA) where: Base-Base interactions energy: -393.542 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.042 local terms energy: -148.604908 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -45.935 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -531.166868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.166868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.166868 (E_RNA) where: Base-Base interactions energy: -383.159 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.001 local terms energy: -148.461048 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -514.653490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.653490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.653490 (E_RNA) where: Base-Base interactions energy: -369.957 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.001 local terms energy: -144.695890 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -44.453 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: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -518.194206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.194206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.194206 (E_RNA) where: Base-Base interactions energy: -366.195 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.030 local terms energy: -152.589648 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -500.046527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.046527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.046527 (E_RNA) where: Base-Base interactions energy: -362.388 where: short stacking energy: -139.916 Base-Backbone interact. energy: -0.179 local terms energy: -139.103027 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -497.781238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.781238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.781238 (E_RNA) where: Base-Base interactions energy: -373.706 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.300 local terms energy: -123.775150 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -493.598496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.598496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.598496 (E_RNA) where: Base-Base interactions energy: -363.936 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.005 local terms energy: -129.657728 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -459.278014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.278014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.278014 (E_RNA) where: Base-Base interactions energy: -330.935 where: short stacking energy: -128.584 Base-Backbone interact. energy: -0.101 local terms energy: -128.242078 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -365.265641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.265641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.265641 (E_RNA) where: Base-Base interactions energy: -267.795 where: short stacking energy: -101.418 Base-Backbone interact. energy: 1.328 local terms energy: -98.799215 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -534.198597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.198597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.198597 (E_RNA) where: Base-Base interactions energy: -391.930 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.001 local terms energy: -142.267933 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -43.385 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: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -536.752933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.752933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.752933 (E_RNA) where: Base-Base interactions energy: -385.110 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.000 local terms energy: -151.695712 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -523.729013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.729013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.729013 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.001 local terms energy: -139.387771 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -513.069261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.069261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.069261 (E_RNA) where: Base-Base interactions energy: -369.230 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.006 local terms energy: -143.833230 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -519.122329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.122329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.122329 (E_RNA) where: Base-Base interactions energy: -377.350 where: short stacking energy: -144.906 Base-Backbone interact. energy: -0.123 local terms energy: -142.942245 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -524.593436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.593436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.593436 (E_RNA) where: Base-Base interactions energy: -380.245 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.004 local terms energy: -144.345046 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -48.078 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: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -502.021050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.021050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.021050 (E_RNA) where: Base-Base interactions energy: -378.107 where: short stacking energy: -141.059 Base-Backbone interact. energy: -0.217 local terms energy: -123.697671 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -474.045398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.045398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.045398 (E_RNA) where: Base-Base interactions energy: -346.354 where: short stacking energy: -136.047 Base-Backbone interact. energy: -0.239 local terms energy: -129.099831 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -464.518521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.518521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.518521 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -132.234 Base-Backbone interact. energy: -0.002 local terms energy: -123.961159 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -41.251 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: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -348.445365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.445365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.445365 (E_RNA) where: Base-Base interactions energy: -245.395 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.089 local terms energy: -105.003115 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -534.762787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.762787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.762787 (E_RNA) where: Base-Base interactions energy: -397.810 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.001 local terms energy: -136.951491 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -527.402893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.402893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.402893 (E_RNA) where: Base-Base interactions energy: -387.416 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.000 local terms energy: -140.556578 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -526.672479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.672479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.672479 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.122 local terms energy: -134.715040 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -516.205581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.205581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.205581 (E_RNA) where: Base-Base interactions energy: -375.778 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.459 local terms energy: -142.880014 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -522.006558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.006558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.006558 (E_RNA) where: Base-Base interactions energy: -384.355 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.001 local terms energy: -137.747558 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -509.998245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.998245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.998245 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.003 local terms energy: -138.609958 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -487.130234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.130234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.130234 (E_RNA) where: Base-Base interactions energy: -354.664 where: short stacking energy: -132.973 Base-Backbone interact. energy: -0.000 local terms energy: -132.465936 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -39.428 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: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -481.061179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.061179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.061179 (E_RNA) where: Base-Base interactions energy: -351.406 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.001 local terms energy: -136.511553 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.858 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -483.518387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.518387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.518387 (E_RNA) where: Base-Base interactions energy: -353.658 where: short stacking energy: -136.039 Base-Backbone interact. energy: -0.000 local terms energy: -129.860583 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -392.031560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.031560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.031560 (E_RNA) where: Base-Base interactions energy: -272.144 where: short stacking energy: -110.295 Base-Backbone interact. energy: -0.156 local terms energy: -119.731892 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -532.227536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.227536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.227536 (E_RNA) where: Base-Base interactions energy: -386.220 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.000 local terms energy: -146.007256 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -533.478204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.478204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.478204 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.156 local terms energy: -140.504964 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -523.922763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.922763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.922763 (E_RNA) where: Base-Base interactions energy: -387.996 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.001 local terms energy: -135.925179 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -44.542 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: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -526.062900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.062900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.062900 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -147.198 Base-Backbone interact. energy: -0.014 local terms energy: -144.351691 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -519.514074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.514074 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.001 local terms energy: -139.281423 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -505.492110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.492110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.492110 (E_RNA) where: Base-Base interactions energy: -367.390 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.002 local terms energy: -141.614617 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -505.510047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.510047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.510047 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -134.723 Base-Backbone interact. energy: -0.012 local terms energy: -133.631768 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -19.140 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: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -507.691087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.691087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.691087 (E_RNA) where: Base-Base interactions energy: -365.035 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.190 local terms energy: -142.465194 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -482.178745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.178745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.178745 (E_RNA) where: Base-Base interactions energy: -351.817 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.003 local terms energy: -130.358814 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -445.659691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.659691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.659691 (E_RNA) where: Base-Base interactions energy: -336.733 where: short stacking energy: -126.949 Base-Backbone interact. energy: -0.195 local terms energy: -109.718050 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -7.862 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -534.481401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.481401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.481401 (E_RNA) where: Base-Base interactions energy: -381.904 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.000 local terms energy: -153.189566 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -26.407 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: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -532.190231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.190231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.190231 (E_RNA) where: Base-Base interactions energy: -386.971 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.019 local terms energy: -145.200239 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -524.013651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.013651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.013651 (E_RNA) where: Base-Base interactions energy: -384.069 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.046 local terms energy: -139.899157 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -532.742100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.742100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.742100 (E_RNA) where: Base-Base interactions energy: -385.891 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.004 local terms energy: -146.846611 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -509.868645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.868645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.868645 (E_RNA) where: Base-Base interactions energy: -380.626 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.006 local terms energy: -130.715033 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -17.121 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: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -504.733852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.733852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.733852 (E_RNA) where: Base-Base interactions energy: -367.820 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.003 local terms energy: -136.911283 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -494.029206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.029206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.029206 (E_RNA) where: Base-Base interactions energy: -362.003 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.187 local terms energy: -131.838784 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -476.518802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.518802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.518802 (E_RNA) where: Base-Base interactions energy: -349.222 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.158 local terms energy: -127.138771 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -478.467262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.467262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.467262 (E_RNA) where: Base-Base interactions energy: -359.413 where: short stacking energy: -132.935 Base-Backbone interact. energy: -0.002 local terms energy: -119.052154 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -437.770123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.770123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.770123 (E_RNA) where: Base-Base interactions energy: -322.636 where: short stacking energy: -122.328 Base-Backbone interact. energy: -0.056 local terms energy: -115.078171 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -539.967803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.967803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.967803 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.001 local terms energy: -150.858311 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -528.185370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.185370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.185370 (E_RNA) where: Base-Base interactions energy: -380.317 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.007 local terms energy: -147.861155 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -523.644449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.644449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.644449 (E_RNA) where: Base-Base interactions energy: -381.909 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.181 local terms energy: -141.553561 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -528.907603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.907603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.907603 (E_RNA) where: Base-Base interactions energy: -386.417 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.001 local terms energy: -142.489851 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -510.016783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.016783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.016783 (E_RNA) where: Base-Base interactions energy: -369.447 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.001 local terms energy: -142.349171 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -513.385499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.385499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.385499 (E_RNA) where: Base-Base interactions energy: -379.799 where: short stacking energy: -146.701 Base-Backbone interact. energy: -0.041 local terms energy: -133.545625 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -504.869507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.869507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.869507 (E_RNA) where: Base-Base interactions energy: -374.841 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.536 local terms energy: -129.492625 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -482.450763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.450763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.450763 (E_RNA) where: Base-Base interactions energy: -351.434 where: short stacking energy: -134.438 Base-Backbone interact. energy: -0.028 local terms energy: -130.989233 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -465.501207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.501207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.501207 (E_RNA) where: Base-Base interactions energy: -352.409 where: short stacking energy: -133.077 Base-Backbone interact. energy: -0.002 local terms energy: -113.090016 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -474.203232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.203232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.203232 (E_RNA) where: Base-Base interactions energy: -350.722 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.007 local terms energy: -123.474009 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -537.125706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.125706 (E_RNA) where: Base-Base interactions energy: -389.693 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.001 local terms energy: -147.431721 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -531.107990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.107990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.107990 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.000 local terms energy: -137.924122 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -43.244 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -525.815760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.815760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.815760 (E_RNA) where: Base-Base interactions energy: -385.511 where: short stacking energy: -150.023 Base-Backbone interact. energy: -0.002 local terms energy: -142.247668 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -525.730592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.730592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.730592 (E_RNA) where: Base-Base interactions energy: -372.642 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.001 local terms energy: -153.088228 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -45.784 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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -520.384450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.384450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.384450 (E_RNA) where: Base-Base interactions energy: -376.251 where: short stacking energy: -147.483 Base-Backbone interact. energy: -0.042 local terms energy: -144.091111 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -521.074382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.074382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.074382 (E_RNA) where: Base-Base interactions energy: -382.227 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.001 local terms energy: -138.847126 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -512.737858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.737858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.737858 (E_RNA) where: Base-Base interactions energy: -377.567 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.000 local terms energy: -135.170808 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -487.250683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.250683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.250683 (E_RNA) where: Base-Base interactions energy: -355.806 where: short stacking energy: -133.505 Base-Backbone interact. energy: -0.001 local terms energy: -131.442713 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -478.093204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.093204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.093204 (E_RNA) where: Base-Base interactions energy: -342.792 where: short stacking energy: -127.976 Base-Backbone interact. energy: -0.000 local terms energy: -135.301199 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -413.400697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.400697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.400697 (E_RNA) where: Base-Base interactions energy: -304.750 where: short stacking energy: -110.215 Base-Backbone interact. energy: -0.444 local terms energy: -108.282875 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -539.942179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.942179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.942179 (E_RNA) where: Base-Base interactions energy: -390.574 where: short stacking energy: -148.254 Base-Backbone interact. energy: -0.001 local terms energy: -149.366603 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -529.054538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.054538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.054538 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.001 local terms energy: -144.493033 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -536.566465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.566465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.566465 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.001 local terms energy: -147.381896 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -512.966723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.966723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.966723 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.001 local terms energy: -140.125353 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -510.605306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.605306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.605306 (E_RNA) where: Base-Base interactions energy: -367.907 where: short stacking energy: -140.100 Base-Backbone interact. energy: -0.001 local terms energy: -144.388127 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -511.385375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.385375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.385375 (E_RNA) where: Base-Base interactions energy: -375.971 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.123 local terms energy: -135.291336 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -477.722463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.722463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.722463 (E_RNA) where: Base-Base interactions energy: -357.954 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.004 local terms energy: -119.882400 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -488.685510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.685510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.685510 (E_RNA) where: Base-Base interactions energy: -358.312 where: short stacking energy: -139.747 Base-Backbone interact. energy: -0.001 local terms energy: -130.372486 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -474.028956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.028956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.028956 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.123 local terms energy: -119.316296 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -415.398626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.398626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.398626 (E_RNA) where: Base-Base interactions energy: -304.018 where: short stacking energy: -113.892 Base-Backbone interact. energy: -0.134 local terms energy: -111.245980 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -34.911 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: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -547.476823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.476823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.476823 (E_RNA) where: Base-Base interactions energy: -399.343 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.001 local terms energy: -148.872121 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -533.723142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.723142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.723142 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -148.520 Base-Backbone interact. energy: -0.156 local terms energy: -148.141103 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -523.449300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.449300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.449300 (E_RNA) where: Base-Base interactions energy: -382.058 where: short stacking energy: -146.253 Base-Backbone interact. energy: -0.122 local terms energy: -142.836051 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -43.528 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: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -508.611859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.611859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.611859 (E_RNA) where: Base-Base interactions energy: -374.011 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.001 local terms energy: -135.428678 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -508.076614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.076614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.076614 (E_RNA) where: Base-Base interactions energy: -367.574 where: short stacking energy: -144.093 Base-Backbone interact. energy: -0.003 local terms energy: -145.433467 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.934 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -479.978275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.978275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.978275 (E_RNA) where: Base-Base interactions energy: -346.614 where: short stacking energy: -136.587 Base-Backbone interact. energy: -0.003 local terms energy: -133.360741 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -487.753199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.753199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.753199 (E_RNA) where: Base-Base interactions energy: -368.132 where: short stacking energy: -136.688 Base-Backbone interact. energy: -0.042 local terms energy: -119.579389 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -490.767709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.767709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.767709 (E_RNA) where: Base-Base interactions energy: -361.406 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.077 local terms energy: -129.284770 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -481.957886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.957886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.957886 (E_RNA) where: Base-Base interactions energy: -348.586 where: short stacking energy: -140.190 Base-Backbone interact. energy: -0.296 local terms energy: -133.076290 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -408.041024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.041024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.041024 (E_RNA) where: Base-Base interactions energy: -304.539 where: short stacking energy: -117.643 Base-Backbone interact. energy: -0.042 local terms energy: -103.472872 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -539.553237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.553237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.553237 (E_RNA) where: Base-Base interactions energy: -386.832 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.000 local terms energy: -152.721174 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -531.338257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.338257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.338257 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.001 local terms energy: -151.005262 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -522.227532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.227532 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.001 local terms energy: -145.564512 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -517.952133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.952133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.952133 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.001 local terms energy: -142.253298 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -500.903275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.903275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.903275 (E_RNA) where: Base-Base interactions energy: -371.553 where: short stacking energy: -143.432 Base-Backbone interact. energy: -0.002 local terms energy: -129.348230 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -506.491018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.491018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.491018 (E_RNA) where: Base-Base interactions energy: -376.258 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.004 local terms energy: -130.229153 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -45.670 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: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -503.471103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.471103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.471103 (E_RNA) where: Base-Base interactions energy: -376.488 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.244 local terms energy: -126.738977 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -44.277 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: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -472.564264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.564264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.564264 (E_RNA) where: Base-Base interactions energy: -344.716 where: short stacking energy: -133.225 Base-Backbone interact. energy: -0.004 local terms energy: -127.844450 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -466.244039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.244039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.244039 (E_RNA) where: Base-Base interactions energy: -358.125 where: short stacking energy: -140.391 Base-Backbone interact. energy: -0.045 local terms energy: -108.074173 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -366.411109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.411109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.411109 (E_RNA) where: Base-Base interactions energy: -254.152 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.895 local terms energy: -111.365035 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -30.851 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: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -538.919531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.919531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.919531 (E_RNA) where: Base-Base interactions energy: -393.537 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.281 local terms energy: -145.101304 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -532.989724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.989724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.989724 (E_RNA) where: Base-Base interactions energy: -385.932 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.003 local terms energy: -147.054305 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -521.520847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.520847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.520847 (E_RNA) where: Base-Base interactions energy: -381.615 where: short stacking energy: -143.706 Base-Backbone interact. energy: -0.001 local terms energy: -141.444388 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -526.554699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.554699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.554699 (E_RNA) where: Base-Base interactions energy: -385.215 where: short stacking energy: -149.548 Base-Backbone interact. energy: -0.001 local terms energy: -141.338649 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -505.310647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.310647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.310647 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -140.873 Base-Backbone interact. energy: -0.043 local terms energy: -130.658684 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -505.434265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.434265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.434265 (E_RNA) where: Base-Base interactions energy: -373.827 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.177 local terms energy: -131.430125 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -505.769742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.769742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.769742 (E_RNA) where: Base-Base interactions energy: -365.176 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.212 local terms energy: -142.379678 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -491.241270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.241270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.241270 (E_RNA) where: Base-Base interactions energy: -369.236 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.001 local terms energy: -122.004016 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -42.481 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: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -442.643223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.643223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.643223 (E_RNA) where: Base-Base interactions energy: -329.156 where: short stacking energy: -118.902 Base-Backbone interact. energy: -0.441 local terms energy: -113.045659 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -18.830 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: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -398.611242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.611242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.611242 (E_RNA) where: Base-Base interactions energy: -287.933 where: short stacking energy: -117.169 Base-Backbone interact. energy: -0.248 local terms energy: -110.430439 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -535.361602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.361602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.361602 (E_RNA) where: Base-Base interactions energy: -390.663 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.001 local terms energy: -146.073396 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -540.715591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.715591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.715591 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.002 local terms energy: -156.217620 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -530.147431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.147431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.147431 (E_RNA) where: Base-Base interactions energy: -383.906 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.000 local terms energy: -146.241353 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -518.721965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.721965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.721965 (E_RNA) where: Base-Base interactions energy: -380.802 where: short stacking energy: -150.346 Base-Backbone interact. energy: -0.211 local terms energy: -137.708907 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -518.850749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.850749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.850749 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.340 local terms energy: -141.869694 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -507.715943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.715943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.715943 (E_RNA) where: Base-Base interactions energy: -370.721 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.002 local terms energy: -138.373953 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -508.874280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.874280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.874280 (E_RNA) where: Base-Base interactions energy: -378.569 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.001 local terms energy: -130.304421 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -43.831 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: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -489.234966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.234966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.234966 (E_RNA) where: Base-Base interactions energy: -359.120 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.082 local terms energy: -131.768310 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -453.848300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.848300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.848300 (E_RNA) where: Base-Base interactions energy: -332.737 where: short stacking energy: -126.599 Base-Backbone interact. energy: -0.257 local terms energy: -120.854638 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -386.011281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.011281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.011281 (E_RNA) where: Base-Base interactions energy: -271.343 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.560 local terms energy: -114.108003 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -542.160773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.160773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.160773 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.001 local terms energy: -151.563413 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -535.118366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.118366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.118366 (E_RNA) where: Base-Base interactions energy: -390.985 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.001 local terms energy: -144.872357 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -23.131 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: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -529.628098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.628098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.628098 (E_RNA) where: Base-Base interactions energy: -384.865 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.000 local terms energy: -144.763051 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -512.608040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.608040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.608040 (E_RNA) where: Base-Base interactions energy: -368.583 where: short stacking energy: -134.515 Base-Backbone interact. energy: -0.041 local terms energy: -143.983795 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -511.808976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.808976 (E_RNA) where: Base-Base interactions energy: -372.724 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.002 local terms energy: -139.083729 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -40.386 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: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -499.404017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.404017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.404017 (E_RNA) where: Base-Base interactions energy: -367.862 where: short stacking energy: -132.715 Base-Backbone interact. energy: -0.160 local terms energy: -134.176100 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.794 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -481.359436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.359436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.359436 (E_RNA) where: Base-Base interactions energy: -352.507 where: short stacking energy: -129.741 Base-Backbone interact. energy: 0.298 local terms energy: -129.150683 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -465.231513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.231513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.231513 (E_RNA) where: Base-Base interactions energy: -340.304 where: short stacking energy: -133.837 Base-Backbone interact. energy: -0.032 local terms energy: -124.896108 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -475.127565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.127565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.127565 (E_RNA) where: Base-Base interactions energy: -358.916 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.341 local terms energy: -115.979959 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -407.338844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.338844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.338844 (E_RNA) where: Base-Base interactions energy: -296.068 where: short stacking energy: -118.917 Base-Backbone interact. energy: 0.593 local terms energy: -111.863738 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -538.794463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.794463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.794463 (E_RNA) where: Base-Base interactions energy: -381.329 where: short stacking energy: -146.361 Base-Backbone interact. energy: 0.619 local terms energy: -160.028109 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -533.695722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.695722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.695722 (E_RNA) where: Base-Base interactions energy: -381.381 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.591 local terms energy: -152.292759 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -527.012667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.012667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.012667 (E_RNA) where: Base-Base interactions energy: -383.008 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.001 local terms energy: -144.003589 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -40.698 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: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -528.937097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.937097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.937097 (E_RNA) where: Base-Base interactions energy: -383.671 where: short stacking energy: -149.045 Base-Backbone interact. energy: -0.002 local terms energy: -145.263772 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -516.942737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.942737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.942737 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -144.063 Base-Backbone interact. energy: -0.201 local terms energy: -135.999429 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -513.162257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.162257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.162257 (E_RNA) where: Base-Base interactions energy: -369.997 where: short stacking energy: -139.503 Base-Backbone interact. energy: -0.003 local terms energy: -143.162134 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -485.535864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.535864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.535864 (E_RNA) where: Base-Base interactions energy: -364.042 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.430 local terms energy: -121.064629 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -501.578490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.578490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.578490 (E_RNA) where: Base-Base interactions energy: -367.657 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.577 local terms energy: -134.495056 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -43.821 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: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -473.913464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.913464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.913464 (E_RNA) where: Base-Base interactions energy: -345.676 where: short stacking energy: -134.642 Base-Backbone interact. energy: 1.228 local terms energy: -129.465503 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -462.832735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.832735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.832735 (E_RNA) where: Base-Base interactions energy: -342.681 where: short stacking energy: -125.955 Base-Backbone interact. energy: -0.005 local terms energy: -121.857999 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -548.445501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.445501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.445501 (E_RNA) where: Base-Base interactions energy: -400.330 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.010 local terms energy: -150.092713 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -536.710545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.710545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.710545 (E_RNA) where: Base-Base interactions energy: -388.522 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.001 local terms energy: -148.187879 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -43.770 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: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -527.849169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.849169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.849169 (E_RNA) where: Base-Base interactions energy: -387.349 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.292 local terms energy: -140.605237 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -520.729697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.729697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.729697 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.414 local terms energy: -137.278662 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -44.540 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: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -504.702193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.702193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.702193 (E_RNA) where: Base-Base interactions energy: -371.521 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.064 local terms energy: -133.116865 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -518.644599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.644599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.644599 (E_RNA) where: Base-Base interactions energy: -374.208 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.000 local terms energy: -144.436597 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -492.995637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.995637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.995637 (E_RNA) where: Base-Base interactions energy: -363.364 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.075 local terms energy: -129.557094 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -43.151 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: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -510.409618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.409618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.409618 (E_RNA) where: Base-Base interactions energy: -375.438 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.001 local terms energy: -134.978694 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -485.332049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.332049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.332049 (E_RNA) where: Base-Base interactions energy: -365.091 where: short stacking energy: -136.227 Base-Backbone interact. energy: -0.003 local terms energy: -120.504885 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -434.106642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.106642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.106642 (E_RNA) where: Base-Base interactions energy: -324.594 where: short stacking energy: -126.845 Base-Backbone interact. energy: -0.003 local terms energy: -110.530441 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 23213809 moves confirmed later: 26737228 all moves confirmed: 49951037 percent of confirmed moves: 6.243880 current total energy: -509.622591 recalc. total energy: -509.622591 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 20331324 moves confirmed later: 22842748 all moves confirmed: 43174072 percent of confirmed moves: 5.396759 current total energy: -498.120805 recalc. total energy: -498.120805 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 22749492 moves confirmed later: 26088520 all moves confirmed: 48838012 percent of confirmed moves: 6.104751 current total energy: -442.758658 recalc. total energy: -442.758658 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 18640474 moves confirmed later: 20812888 all moves confirmed: 39453362 percent of confirmed moves: 4.931670 current total energy: -463.415669 recalc. total energy: -463.415669 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15479365 moves confirmed later: 16579053 all moves confirmed: 32058418 percent of confirmed moves: 4.007302 current total energy: -464.207038 recalc. total energy: -464.207038 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 18346353 moves confirmed later: 20376891 all moves confirmed: 38723244 percent of confirmed moves: 4.840406 current total energy: -474.682907 recalc. total energy: -474.682907 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14754550 moves confirmed later: 15674908 all moves confirmed: 30429458 percent of confirmed moves: 3.803682 current total energy: -419.880309 recalc. total energy: -419.880309 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14341286 moves confirmed later: 15031934 all moves confirmed: 29373220 percent of confirmed moves: 3.671652 current total energy: -442.335084 recalc. total energy: -442.335084 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16873573 moves confirmed later: 18396750 all moves confirmed: 35270323 percent of confirmed moves: 4.408790 current total energy: -406.974407 recalc. total energy: -406.974407 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14796384 moves confirmed later: 15595157 all moves confirmed: 30391541 percent of confirmed moves: 3.798943 current total energy: -373.722962 recalc. total energy: -373.722962 out arg RESULTS//1/RNA_siSER-10-e2d9c26c_01 Time of doing 8000000 iterations: 5393.760 seconds